N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

C29H41N3O4S — CID 132623208

IUPACN-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C29H41N3O4S/c1-6-26(29(34)30-25-17-8-7-9-18-25)31(19-24-16-11-10-13-21(24)2)27(33)20-32(37(5,35)36)28-22(3)14-12-15-23(28)4/h10-16,25-26H,6-9,17-20H2,1-5H3,(H,30,34)
InChIKeyZVCFPIXEODNDHJ-UHFFFAOYSA-N
MW527.73 g/mol
LogP4.63
Rot. Bonds10

About N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 132623208) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID132623208
Molecular FormulaC29H41N3O4S
Molecular Weight527.73 g/mol
Exact Mass527.28
IUPAC NameN-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C29H41N3O4S/c1-6-26(29(34)30-25-17-8-7-9-18-25)31(19-24-16-11-10-13-21(24)2)27(33)20-32(37(5,35)36)28-22(3)14-12-15-23(28)4/h10-16,25-26H,6-9,17-20H2,1-5H3,(H,30,34)
InChIKeyZVCFPIXEODNDHJ-UHFFFAOYSA-N
XLogP4.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125088183
(2S)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100530918
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132625902
(2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100565323
N-cyclohexyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132623220
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132624245
N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132625918
(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100604433
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100551268
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132623552
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100531300
(2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524187

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 132623208) is N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is ZVCFPIXEODNDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-6-26(29(34)30-25-17-8-7-9-18-25)31(19-24-16-11-10-13-21(24)2)27(33)20-32(37(5,35)36)28-22(3)14-12-15-23(28)4/h10-16,25-26H,6-9,17-20H2,1-5H3,(H,30,34).
What are the key properties of N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 527.73 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132623208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).