2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

C33H41N3O4S — CID 132631093

IUPAC2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C33H41N3O4S/c1-24-18-20-28(21-19-24)22-35(27(4)33(38)34-29-13-7-5-8-14-29)32(37)23-36(31-17-11-12-25(2)26(31)3)41(39,40)30-15-9-6-10-16-30/h6,9-12,15-21,27,29H,5,7-8,13-14,22-23H2,1-4H3,(H,34,38)
InChIKeyUKJZSMVOYLXKRY-UHFFFAOYSA-N
MW575.78 g/mol
LogP5.67
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132631093) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132631093
Molecular FormulaC33H41N3O4S
Molecular Weight575.78 g/mol
Exact Mass575.28
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C33H41N3O4S/c1-24-18-20-28(21-19-24)22-35(27(4)33(38)34-29-13-7-5-8-14-29)32(37)23-36(31-17-11-12-25(2)26(31)3)41(39,40)30-15-9-6-10-16-30/h6,9-12,15-21,27,29H,5,7-8,13-14,22-23H2,1-4H3,(H,34,38)
InChIKeyUKJZSMVOYLXKRY-UHFFFAOYSA-N
XLogP5.67
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059947
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050129
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125085341
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125052097
2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132634839
N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132631109
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132631531
2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132628775
N-cyclopentyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132628838
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050286
(2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125081709
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125052337

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132631093) is 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is UKJZSMVOYLXKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-24-18-20-28(21-19-24)22-35(27(4)33(38)34-29-13-7-5-8-14-29)32(37)23-36(31-17-11-12-25(2)26(31)3)41(39,40)30-15-9-6-10-16-30/h6,9-12,15-21,27,29H,5,7-8,13-14,22-23H2,1-4H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 575.78 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132631093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).