N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide

C28H29ClN2O4S — CID 4647422

IUPACN-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)N(C)C3(c4ccccc4Cl)CCCCC3=O)ccc2C)c1
InChIInChI=1S/C28H29ClN2O4S/c1-19-9-8-10-22(17-19)30-36(34,35)25-18-21(15-14-20(25)2)27(33)31(3)28(16-7-6-13-26(28)32)23-11-4-5-12-24(23)29/h4-5,8-12,14-15,17-18,30H,6-7,13,16H2,1-3H3
InChIKeyYCPHNNBJHNMZEW-UHFFFAOYSA-N
MW525.07 g/mol
LogP5.87
Rot. Bonds6

About N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide

N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide (PubChem CID 4647422) has the molecular formula C28H29ClN2O4S and a molecular weight of 525.07 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide
PubChem CID4647422
Molecular FormulaC28H29ClN2O4S
Molecular Weight525.07 g/mol
Exact Mass524.15
IUPAC NameN-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)N(C)C3(c4ccccc4Cl)CCCCC3=O)ccc2C)c1
InChIInChI=1S/C28H29ClN2O4S/c1-19-9-8-10-22(17-19)30-36(34,35)25-18-21(15-14-20(25)2)27(33)31(3)28(16-7-6-13-26(28)32)23-11-4-5-12-24(23)29/h4-5,8-12,14-15,17-18,30H,6-7,13,16H2,1-3H3
InChIKeyYCPHNNBJHNMZEW-UHFFFAOYSA-N
XLogP5.87
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.07
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 4192053
4-chloro-N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 25378663
1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 23933608
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 3484763
(2S)-N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylpyrrolidine-2-carboxamide
CID 139320616
ethane;4-methyl-N-(2-methylphenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 142804944
1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 4269701
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 126414636
N-(2-amino-2-methylpropyl)-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide;hydrochloride
CID 119627677
2-methyl-N-(3-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 2236821
4-chloro-N-(2-chlorophenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 126388395
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 17496950

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide (CID 4647422) is N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide is Cc1cccc(NS(=O)(=O)c2cc(C(=O)N(C)C3(c4ccccc4Cl)CCCCC3=O)ccc2C)c1.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide?
The InChIKey is YCPHNNBJHNMZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4S/c1-19-9-8-10-22(17-19)30-36(34,35)25-18-21(15-14-20(25)2)27(33)31(3)28(16-7-6-13-26(28)32)23-11-4-5-12-24(23)29/h4-5,8-12,14-15,17-18,30H,6-7,13,16H2,1-3H3.
What are the key properties of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide?
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide has a molecular weight of 525.07 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 4647422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).