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

C31H38N2O3S — CID 23582066

IUPACN-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)NC2CCC(CN(Cc3ccccc3)S(=O)(=O)c3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C31H38N2O3S/c1-23-9-11-26(12-10-23)20-31(34)32-29-15-13-28(14-16-29)22-33(21-27-7-5-4-6-8-27)37(35,36)30-18-24(2)17-25(3)19-30/h4-12,17-19,28-29H,13-16,20-22H2,1-3H3,(H,32,34)
InChIKeySJZUFZCUPYISAW-UHFFFAOYSA-N
MW518.72 g/mol
LogP5.72
Rot. Bonds9

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

N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide (PubChem CID 23582066) has the molecular formula C31H38N2O3S and a molecular weight of 518.72 g/mol. Its IUPAC name is N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
PubChem CID23582066
Molecular FormulaC31H38N2O3S
Molecular Weight518.72 g/mol
Exact Mass518.26
IUPAC NameN-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)NC2CCC(CN(Cc3ccccc3)S(=O)(=O)c3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C31H38N2O3S/c1-23-9-11-26(12-10-23)20-31(34)32-29-15-13-28(14-16-29)22-33(21-27-7-5-4-6-8-27)37(35,36)30-18-24(2)17-25(3)19-30/h4-12,17-19,28-29H,13-16,20-22H2,1-3H3,(H,32,34)
InChIKeySJZUFZCUPYISAW-UHFFFAOYSA-N
XLogP5.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[benzyl-(4-fluoro-2-methylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 23582143
2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 68815431
4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 23582443
N-cyclohexyl-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126009784
4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 152770649
N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide
CID 23582317
N-cyclopropyl-2-phenylacetamide
CID 5175687
4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 152769974
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-cyclopentylacetamide
CID 1072746
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-cycloheptylacetamide
CID 126077296
2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-cyclopropylacetamide
CID 1251344
2-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 68814694

Frequently Asked Questions

What is the IUPAC name of N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide?
The IUPAC name of N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide (CID 23582066) is N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide is Cc1ccc(CC(=O)NC2CCC(CN(Cc3ccccc3)S(=O)(=O)c3cc(C)cc(C)c3)CC2)cc1.
What is the InChIKey of N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide?
The InChIKey is SJZUFZCUPYISAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3S/c1-23-9-11-26(12-10-23)20-31(34)32-29-15-13-28(14-16-29)22-33(21-27-7-5-4-6-8-27)37(35,36)30-18-24(2)17-25(3)19-30/h4-12,17-19,28-29H,13-16,20-22H2,1-3H3,(H,32,34).
What are the key properties of N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide?
N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide has a molecular weight of 518.72 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 23582066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).