N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide

C23H23ClN2O3S2 — CID 5025403

IUPACN-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide
SMILESCN(c1ccc(C(=O)NCCSCc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O3S2/c1-26(31(28,29)22-13-9-20(24)10-14-22)21-11-7-19(8-12-21)23(27)25-15-16-30-17-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3,(H,25,27)
InChIKeyCREDLGPFOSOXML-UHFFFAOYSA-N
MW475.04 g/mol
LogP4.83
Rot. Bonds9

About N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide

N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide (PubChem CID 5025403) has the molecular formula C23H23ClN2O3S2 and a molecular weight of 475.04 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide
PubChem CID5025403
Molecular FormulaC23H23ClN2O3S2
Molecular Weight475.04 g/mol
Exact Mass474.08
IUPAC NameN-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide
SMILESCN(c1ccc(C(=O)NCCSCc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O3S2/c1-26(31(28,29)22-13-9-20(24)10-14-22)21-11-7-19(8-12-21)23(27)25-15-16-30-17-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3,(H,25,27)
InChIKeyCREDLGPFOSOXML-UHFFFAOYSA-N
XLogP4.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.04
LogP ≤ 54.83
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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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591496
4-[methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 126175134
4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide
CID 2290586
4-(benzenesulfonamido)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 39548091
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3729439
4-[methyl(phenyl)sulfamoyl]-N-propylbenzamide
CID 2432115
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 3512249
4-[methyl(phenyl)sulfamoyl]-N-(4-phenylbutyl)benzamide
CID 18207252
N-[(4-chlorophenyl)methyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 26912045
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
4-[benzenesulfonyl(methyl)amino]-N-butylbenzamide
CID 2193999
4-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 51196852

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide (CID 5025403) is N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide is CN(c1ccc(C(=O)NCCSCc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide?
The InChIKey is CREDLGPFOSOXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S2/c1-26(31(28,29)22-13-9-20(24)10-14-22)21-11-7-19(8-12-21)23(27)25-15-16-30-17-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3,(H,25,27).
What are the key properties of N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide?
N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide has a molecular weight of 475.04 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide is sourced from PubChem (CID 5025403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).