2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide

C31H38N2O3S — CID 68815431

IUPAC2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(N)=O)C2CCC(CN(Cc3ccccc3)S(=O)(=O)c3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C31H38N2O3S/c1-22-9-13-27(14-10-22)30(31(32)34)28-15-11-26(12-16-28)21-33(20-25-7-5-4-6-8-25)37(35,36)29-18-23(2)17-24(3)19-29/h4-10,13-14,17-19,26,28,30H,11-12,15-16,20-21H2,1-3H3,(H2,32,34)
InChIKeyWOOPMLYZUVIPPS-UHFFFAOYSA-N
MW518.72 g/mol
LogP5.88
Rot. Bonds9

About 2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide

2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide (PubChem CID 68815431) has the molecular formula C31H38N2O3S and a molecular weight of 518.72 g/mol. Its IUPAC name is 2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
PubChem CID68815431
Molecular FormulaC31H38N2O3S
Molecular Weight518.72 g/mol
Exact Mass518.26
IUPAC Name2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(N)=O)C2CCC(CN(Cc3ccccc3)S(=O)(=O)c3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C31H38N2O3S/c1-22-9-13-27(14-10-22)30(31(32)34)28-15-11-26(12-16-28)21-33(20-25-7-5-4-6-8-25)37(35,36)29-18-23(2)17-24(3)19-29/h4-10,13-14,17-19,26,28,30H,11-12,15-16,20-21H2,1-3H3,(H2,32,34)
InChIKeyWOOPMLYZUVIPPS-UHFFFAOYSA-N
XLogP5.88
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 68814694
2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 68816734
2-[4-[[benzenesulfonyl(benzyl)amino]methyl]cyclohexyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 68814771
2-[4-[[benzenesulfonyl-[(2-methoxyphenyl)methyl]amino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 68815631
N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 23582066
4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 23582443
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 126009765
4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 152770649
N-[4-[[benzyl-(4-fluoro-2-methylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 23582143
N-benzyl-N-(cyclopropylmethyl)-4-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 71050438
4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 152769974
N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide
CID 87586243

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide (CID 68815431) is 2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide is Cc1ccc(C(C(N)=O)C2CCC(CN(Cc3ccccc3)S(=O)(=O)c3cc(C)cc(C)c3)CC2)cc1.
What is the InChIKey of 2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide?
The InChIKey is WOOPMLYZUVIPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3S/c1-22-9-13-27(14-10-22)30(31(32)34)28-15-11-26(12-16-28)21-33(20-25-7-5-4-6-8-25)37(35,36)29-18-23(2)17-24(3)19-29/h4-10,13-14,17-19,26,28,30H,11-12,15-16,20-21H2,1-3H3,(H2,32,34).
What are the key properties of 2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide?
2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide has a molecular weight of 518.72 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 68815431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).