4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide

C30H36N2O3S — CID 23582443

IUPAC4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)C2CCC(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H36N2O3S/c1-23-13-17-27(18-14-23)24(2)31-30(33)28-19-15-26(16-20-28)22-32(21-25-9-5-3-6-10-25)36(34,35)29-11-7-4-8-12-29/h3-14,17-18,24,26,28H,15-16,19-22H2,1-2H3,(H,31,33)/t24-,26?,28?/m1/s1
InChIKeyAQRKWYOHHVSYFK-YGACYFORSA-N
MW504.70 g/mol
LogP5.87
Rot. Bonds9

About 4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide

4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide (PubChem CID 23582443) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is 4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide
PubChem CID23582443
Molecular FormulaC30H36N2O3S
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC Name4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)C2CCC(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H36N2O3S/c1-23-13-17-27(18-14-23)24(2)31-30(33)28-19-15-26(16-20-28)22-32(21-25-9-5-3-6-10-25)36(34,35)29-11-7-4-8-12-29/h3-14,17-18,24,26,28H,15-16,19-22H2,1-2H3,(H,31,33)/t24-,26?,28?/m1/s1
InChIKeyAQRKWYOHHVSYFK-YGACYFORSA-N
XLogP5.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 152770649
4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967363
4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 152769974
2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 68815431
2-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 68814694
N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 23582066
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
2-[benzyl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 133178675
3-amino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119686806
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(1-phenylethyl)acetamide
CID 2918788
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 3114020
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30401044

Frequently Asked Questions

What is the IUPAC name of 4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide (CID 23582443) is 4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide is Cc1ccc([C@@H](C)NC(=O)C2CCC(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is AQRKWYOHHVSYFK-YGACYFORSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-23-13-17-27(18-14-23)24(2)31-30(33)28-19-15-26(16-20-28)22-32(21-25-9-5-3-6-10-25)36(34,35)29-11-7-4-8-12-29/h3-14,17-18,24,26,28H,15-16,19-22H2,1-2H3,(H,31,33)/t24-,26?,28?/m1/s1.
What are the key properties of 4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide?
4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 504.70 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 23582443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).