4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide

C29H33FN2O3S — CID 152769974

IUPAC4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCc1ccc(CNC(=O)C2CCC(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C29H33FN2O3S/c1-22-11-13-23(14-12-22)19-31-29(33)26-17-15-25(16-18-26)21-32(20-24-7-3-2-4-8-24)36(34,35)28-10-6-5-9-27(28)30/h2-14,25-26H,15-21H2,1H3,(H,31,33)
InChIKeyHCVYOKSXRWABPI-UHFFFAOYSA-N
MW508.66 g/mol
LogP5.45
Rot. Bonds9

About 4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide

4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 152769974) has the molecular formula C29H33FN2O3S and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
PubChem CID152769974
Molecular FormulaC29H33FN2O3S
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC Name4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCc1ccc(CNC(=O)C2CCC(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C29H33FN2O3S/c1-22-11-13-23(14-12-22)19-31-29(33)26-17-15-25(16-18-26)21-32(20-24-7-3-2-4-8-24)36(34,35)28-10-6-5-9-27(28)30/h2-14,25-26H,15-21H2,1H3,(H,31,33)
InChIKeyHCVYOKSXRWABPI-UHFFFAOYSA-N
XLogP5.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 152770649
4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 23582443
4-[[(3-chloro-2-methylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-hydroxycyclohexane-1-carboxamide
CID 92695209
2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 68816734
4-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784141
4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967363
N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 23582066
1-[(2-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6966365
cumene;N-[(4-methylphenyl)methyl]cyclopropanecarboxamide
CID 171096980
N-[(4-methylphenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 4156842
1-N,4-N-dibenzyl-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109147881
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(2-fluorophenyl)sulfonylamino]acetamide
CID 17436002

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide (CID 152769974) is 4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide is Cc1ccc(CNC(=O)C2CCC(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of 4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is HCVYOKSXRWABPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3S/c1-22-11-13-23(14-12-22)19-31-29(33)26-17-15-25(16-18-26)21-32(20-24-7-3-2-4-8-24)36(34,35)28-10-6-5-9-27(28)30/h2-14,25-26H,15-21H2,1H3,(H,31,33).
What are the key properties of 4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide?
4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 508.66 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 152769974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).