4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide

C21H25ClN2O3S2 — CID 100578773

IUPAC4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCC3)ccc2Cl)c1
InChIInChI=1S/C21H25ClN2O3S2/c1-15-5-4-6-17(13-15)24-29(26,27)20-14-16(9-10-19(20)22)21(25)23-11-12-28-18-7-2-3-8-18/h4-6,9-10,13-14,18,24H,2-3,7-8,11-12H2,1H3,(H,23,25)
InChIKeyJNHDSYBQUNVUBU-UHFFFAOYSA-N
MW453.03 g/mol
LogP4.85
Rot. Bonds8

About 4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide

4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide (PubChem CID 100578773) has the molecular formula C21H25ClN2O3S2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
PubChem CID100578773
Molecular FormulaC21H25ClN2O3S2
Molecular Weight453.03 g/mol
Exact Mass452.10
IUPAC Name4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCC3)ccc2Cl)c1
InChIInChI=1S/C21H25ClN2O3S2/c1-15-5-4-6-17(13-15)24-29(26,27)20-14-16(9-10-19(20)22)21(25)23-11-12-28-18-7-2-3-8-18/h4-6,9-10,13-14,18,24H,2-3,7-8,11-12H2,1H3,(H,23,25)
InChIKeyJNHDSYBQUNVUBU-UHFFFAOYSA-N
XLogP4.85
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 54.85
H-Bond Donors ≤ 52
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-cyclohexylsulfanylethyl)-3-[(3,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 3920439
N-(2-cyclopentylsulfanylethyl)-3-(methanesulfonamido)benzamide
CID 32541665
N-(2-cyclohexylsulfanylethyl)-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 4686670
4-chloro-N-(3,5-dimethylphenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 126388373
N-(2-cyclopentylsulfanylethyl)-4-methyl-3-methylsulfonylbenzamide
CID 47047129
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 126411292
5-(benzenesulfonamido)-2-chloro-N-(2-cyclohexylsulfanylethyl)benzamide
CID 38014027
4-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 126415021
4-chloro-N-(2-chlorophenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 126388395
N-[2-(ethylamino)ethyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide;hydrochloride
CID 119506523
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 92671439
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-chloro-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 3483233

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide?
The IUPAC name of 4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide (CID 100578773) is 4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for 4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide?
The canonical SMILES for 4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide is Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCC3)ccc2Cl)c1.
What is the InChIKey of 4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide?
The InChIKey is JNHDSYBQUNVUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S2/c1-15-5-4-6-17(13-15)24-29(26,27)20-14-16(9-10-19(20)22)21(25)23-11-12-28-18-7-2-3-8-18/h4-6,9-10,13-14,18,24H,2-3,7-8,11-12H2,1H3,(H,23,25).
What are the key properties of 4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide?
4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide has a molecular weight of 453.03 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyclopentylsulfanylethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 100578773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).