N-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide

C17H18ClNO3S2 — CID 4882591

IUPACN-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CCCSc2ccccc2)c1
InChIInChI=1S/C17H18ClNO3S2/c1-24(21,22)14-9-10-15(18)16(12-14)19-17(20)8-5-11-23-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,19,20)
InChIKeyZSVZGAQGGCMYNG-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.25
Rot. Bonds7

About N-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide

N-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide (PubChem CID 4882591) has the molecular formula C17H18ClNO3S2 and a molecular weight of 383.92 g/mol. Its IUPAC name is N-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide
PubChem CID4882591
Molecular FormulaC17H18ClNO3S2
Molecular Weight383.92 g/mol
Exact Mass383.04
IUPAC NameN-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CCCSc2ccccc2)c1
InChIInChI=1S/C17H18ClNO3S2/c1-24(21,22)14-9-10-15(18)16(12-14)19-17(20)8-5-11-23-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,19,20)
InChIKeyZSVZGAQGGCMYNG-UHFFFAOYSA-N
XLogP4.25
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide (CID 4882591) is N-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide is CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCCSc2ccccc2)c1.
What is the InChIKey of N-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide?
The InChIKey is ZSVZGAQGGCMYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S2/c1-24(21,22)14-9-10-15(18)16(12-14)19-17(20)8-5-11-23-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,19,20).
What are the key properties of N-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide?
N-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide has a molecular weight of 383.92 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylsulfonylphenyl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 4882591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).