4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide

C28H31ClN2O3S — CID 30393057

IUPAC4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide
SMILESCc1ccc(Cl)cc1N(Cc1ccc(C(=O)N(C)C2CCCCC2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31ClN2O3S/c1-21-13-18-24(29)19-27(21)31(35(33,34)26-11-7-4-8-12-26)20-22-14-16-23(17-15-22)28(32)30(2)25-9-5-3-6-10-25/h4,7-8,11-19,25H,3,5-6,9-10,20H2,1-2H3
InChIKeyXFANCRUFQWAWDB-UHFFFAOYSA-N
MW511.09 g/mol
LogP6.45
Rot. Bonds7

About 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide (PubChem CID 30393057) has the molecular formula C28H31ClN2O3S and a molecular weight of 511.09 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide
PubChem CID30393057
Molecular FormulaC28H31ClN2O3S
Molecular Weight511.09 g/mol
Exact Mass510.17
IUPAC Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide
SMILESCc1ccc(Cl)cc1N(Cc1ccc(C(=O)N(C)C2CCCCC2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31ClN2O3S/c1-21-13-18-24(29)19-27(21)31(35(33,34)26-11-7-4-8-12-26)20-22-14-16-23(17-15-22)28(32)30(2)25-9-5-3-6-10-25/h4,7-8,11-19,25H,3,5-6,9-10,20H2,1-2H3
InChIKeyXFANCRUFQWAWDB-UHFFFAOYSA-N
XLogP6.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.09
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide
CID 126030596
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(2-methylphenyl)benzamide
CID 2262442
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide
CID 124539918
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 125071730
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 43877159
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-cyclopentylacetamide
CID 1098058
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide
CID 1279935
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
CID 125056762
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880490
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248232
N-cyclohexyl-4-[ethyl(phenyl)sulfamoyl]-N-methylbenzamide
CID 17482993
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-cyclopentyl-N-methylacetamide
CID 46770900

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide (CID 30393057) is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide is Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N(C)C2CCCCC2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide?
The InChIKey is XFANCRUFQWAWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3S/c1-21-13-18-24(29)19-27(21)31(35(33,34)26-11-7-4-8-12-26)20-22-14-16-23(17-15-22)28(32)30(2)25-9-5-3-6-10-25/h4,7-8,11-19,25H,3,5-6,9-10,20H2,1-2H3.
What are the key properties of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide?
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide has a molecular weight of 511.09 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide is sourced from PubChem (CID 30393057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).