2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide

C34H34ClN3O4S — CID 126030596

IUPAC2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide
SMILESCc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34ClN3O4S/c1-24-16-21-27(35)22-32(24)38(43(41,42)29-12-6-3-7-13-29)23-25-17-19-26(20-18-25)33(39)37-31-15-9-8-14-30(31)34(40)36-28-10-4-2-5-11-28/h3,6-9,12-22,28H,2,4-5,10-11,23H2,1H3,(H,36,40)(H,37,39)
InChIKeyHANFYUNKVZWNRJ-UHFFFAOYSA-N
MW616.18 g/mol
LogP7.36
Rot. Bonds9

About 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide

2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide (PubChem CID 126030596) has the molecular formula C34H34ClN3O4S and a molecular weight of 616.18 g/mol. Its IUPAC name is 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide
PubChem CID126030596
Molecular FormulaC34H34ClN3O4S
Molecular Weight616.18 g/mol
Exact Mass615.20
IUPAC Name2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide
SMILESCc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34ClN3O4S/c1-24-16-21-27(35)22-32(24)38(43(41,42)29-12-6-3-7-13-29)23-25-17-19-26(20-18-25)33(39)37-31-15-9-8-14-30(31)34(40)36-28-10-4-2-5-11-28/h3,6-9,12-22,28H,2,4-5,10-11,23H2,1H3,(H,36,40)(H,37,39)
InChIKeyHANFYUNKVZWNRJ-UHFFFAOYSA-N
XLogP7.36
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.18
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126143977
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-cyclohexyl-N-methylbenzamide
CID 30393057
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-cyclopentylacetamide
CID 1098058
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-N-cyclohexylbenzamide
CID 126030244
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
CID 125056762
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248232
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide
CID 1279935
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880490
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]amino]-N-cyclohexylbenzamide
CID 126035099
ethyl 4-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-2-chlorobenzoate
CID 46763339

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide?
The IUPAC name of 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide (CID 126030596) is 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide.
What is the SMILES notation for 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide?
The canonical SMILES for 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide is Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide?
The InChIKey is HANFYUNKVZWNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O4S/c1-24-16-21-27(35)22-32(24)38(43(41,42)29-12-6-3-7-13-29)23-25-17-19-26(20-18-25)33(39)37-31-15-9-8-14-30(31)34(40)36-28-10-4-2-5-11-28/h3,6-9,12-22,28H,2,4-5,10-11,23H2,1H3,(H,36,40)(H,37,39).
What are the key properties of 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide?
2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide has a molecular weight of 616.18 g/mol, XLogP of 7.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide is sourced from PubChem (CID 126030596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).