2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide

C29H31ClN2O4S — CID 54453079

IUPAC2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide
SMILESCCN(C(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H31ClN2O4S/c1-3-32(27-11-7-6-10-26(27)31-37(35,36)23-18-12-20(2)13-19-23)29(34)25-9-5-4-8-24(25)28(33)21-14-16-22(30)17-15-21/h4-5,8-9,12-19,26-27,31H,3,6-7,10-11H2,1-2H3/t26-,27-/m1/s1
InChIKeyWWHCEUYXKMPNHY-KAYWLYCHSA-N
MW539.10 g/mol
LogP5.63
Rot. Bonds8

About 2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide

2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide (PubChem CID 54453079) has the molecular formula C29H31ClN2O4S and a molecular weight of 539.10 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide
PubChem CID54453079
Molecular FormulaC29H31ClN2O4S
Molecular Weight539.10 g/mol
Exact Mass538.17
IUPAC Name2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide
SMILESCCN(C(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H31ClN2O4S/c1-3-32(27-11-7-6-10-26(27)31-37(35,36)23-18-12-20(2)13-19-23)29(34)25-9-5-4-8-24(25)28(33)21-14-16-22(30)17-15-21/h4-5,8-9,12-19,26-27,31H,3,6-7,10-11H2,1-2H3/t26-,27-/m1/s1
InChIKeyWWHCEUYXKMPNHY-KAYWLYCHSA-N
XLogP5.63
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R)-2-[benzyl(ethyl)amino]cyclohexyl]-4-chlorobenzenesulfonamide
CID 124772278
4-chloro-N-[(1R,2R)-2-(N,3-dimethylanilino)cyclohexyl]benzenesulfonamide
CID 98467664
[(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate
CID 102181251
N-[(1S,2S)-2-[bis(prop-2-enyl)amino]cyclohexyl]-4-methylbenzenesulfonamide
CID 101206913
4-methyl-N-[(1R,2R)-2-(N-methylanilino)cyclopentyl]benzenesulfonamide
CID 11405210
N-[2-(N,4-dimethylanilino)cyclohexyl]benzenesulfonamide
CID 23604948
N-[(1S,2R)-2-[benzyl(ethyl)amino]cyclohexyl]benzenesulfonamide
CID 92701825
N-ethyl-2-(4-fluorobenzoyl)-N-[2-methyl-1-[(4-methylphenyl)sulfonylamino]propan-2-yl]benzamide
CID 54154771
4-chloro-N-[2-(4-ethoxy-N-methylanilino)cyclohexyl]benzenesulfonamide
CID 23604974
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate
CID 132517688
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
CID 110125809
4-methyl-N-[(1R,2R)-2-(4-methylphenyl)sulfonylcyclohexyl]benzenesulfonamide
CID 25015867

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide?
The IUPAC name of 2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide (CID 54453079) is 2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide.
What is the SMILES notation for 2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide?
The canonical SMILES for 2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide is CCN(C(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide?
The InChIKey is WWHCEUYXKMPNHY-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H31ClN2O4S/c1-3-32(27-11-7-6-10-26(27)31-37(35,36)23-18-12-20(2)13-19-23)29(34)25-9-5-4-8-24(25)28(33)21-14-16-22(30)17-15-21/h4-5,8-9,12-19,26-27,31H,3,6-7,10-11H2,1-2H3/t26-,27-/m1/s1.
What are the key properties of 2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide?
2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide has a molecular weight of 539.10 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-N-ethyl-N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]benzamide is sourced from PubChem (CID 54453079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).