Artilide , CAS No.133267-19-3

CAS: 133267-19-3 Cat. No.: A1291827 분자식: C₁₉H₃₄N₂O₃S 분자량: 370.6

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Specifications

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이름과 식별자

• 정식 스마일: CCCCN(CCCC)CCC[C@H](C1=CC=C(C=C1)NS(=O)(=O)C)O
• IUPAC Name: N-[4-[(1R)-4-(dibutylamino)-1-hydroxybutyl]phenyl]methanesulfonamide
• InChIKey: UAARDOOBGJGDJV-LJQANCHMSA-N
• INCHI: 1S/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3/t19-/m1/s1
• 분자량: 370.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Sulfanilides Aralkylamines Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Trialkylamines Secondary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - Sulfanilide - Aralkylamine - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic alcohol - Amine - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 370.600 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 13
• Exact Mass: 370.229 Da
• Monoisotopic Mass: 370.229 Da
• Topological Polar Surface Area: 78.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 420.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1