3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide

C30H29Cl2N3O5S — CID 166345714

IUPAC3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide
SMILESO=C(NC1CCC(N2C(=O)CCC2=O)CC1)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1
InChIInChI=1S/C30H29Cl2N3O5S/c31-24-8-4-5-9-26(24)34(19-20-6-2-1-3-7-20)41(39,40)27-18-21(10-15-25(27)32)30(38)33-22-11-13-23(14-12-22)35-28(36)16-17-29(35)37/h1-10,15,18,22-23H,11-14,16-17,19H2,(H,33,38)
InChIKeyGMLAUYKHVQKELR-UHFFFAOYSA-N
MW614.55 g/mol
LogP5.58
Rot. Bonds8

About 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide

3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide (PubChem CID 166345714) has the molecular formula C30H29Cl2N3O5S and a molecular weight of 614.55 g/mol. Its IUPAC name is 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide.

Molecular Properties

Compound Name3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide
PubChem CID166345714
Molecular FormulaC30H29Cl2N3O5S
Molecular Weight614.55 g/mol
Exact Mass613.12
IUPAC Name3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide
SMILESO=C(NC1CCC(N2C(=O)CCC2=O)CC1)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1
InChIInChI=1S/C30H29Cl2N3O5S/c31-24-8-4-5-9-26(24)34(19-20-6-2-1-3-7-20)41(39,40)27-18-21(10-15-25(27)32)30(38)33-22-11-13-23(14-12-22)35-28(36)16-17-29(35)37/h1-10,15,18,22-23H,11-14,16-17,19H2,(H,33,38)
InChIKeyGMLAUYKHVQKELR-UHFFFAOYSA-N
XLogP5.58
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 167940239
3-[benzyl-(2-chlorophenyl)sulfamoyl]-N-(cyclopropylmethyl)benzamide
CID 30752481
4-chloro-3-(dimethylsulfamoyl)-N-(4-methylcyclohexyl)benzamide
CID 43000186
4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844
N-benzyl-N-(2-chlorophenyl)-3-(4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 17438653
N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide
CID 166345182
3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid
CID 129360450
N-(1-benzylpyrrolidin-3-yl)-4-chloro-3-sulfamoylbenzamide
CID 3464249
4-chloro-N-cyclopropyl-3-(methylsulfamoyl)benzamide
CID 9165471
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-cyclopentylacetamide
CID 988036
4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 24679147

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide?
The IUPAC name of 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide (CID 166345714) is 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide.
What is the SMILES notation for 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide?
The canonical SMILES for 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide is O=C(NC1CCC(N2C(=O)CCC2=O)CC1)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1.
What is the InChIKey of 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide?
The InChIKey is GMLAUYKHVQKELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O5S/c31-24-8-4-5-9-26(24)34(19-20-6-2-1-3-7-20)41(39,40)27-18-21(10-15-25(27)32)30(38)33-22-11-13-23(14-12-22)35-28(36)16-17-29(35)37/h1-10,15,18,22-23H,11-14,16-17,19H2,(H,33,38).
What are the key properties of 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide?
3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide has a molecular weight of 614.55 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chloro-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]benzamide is sourced from PubChem (CID 166345714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).