2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide

C29H32ClFN2O3S — CID 68816734

IUPAC2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(N)=O)C2CCC(CN(Cc3ccccc3)S(=O)(=O)c3cccc(Cl)c3F)CC2)cc1
InChIInChI=1S/C29H32ClFN2O3S/c1-20-10-14-23(15-11-20)27(29(32)34)24-16-12-22(13-17-24)19-33(18-21-6-3-2-4-7-21)37(35,36)26-9-5-8-25(30)28(26)31/h2-11,14-15,22,24,27H,12-13,16-19H2,1H3,(H2,32,34)
InChIKeyKFQQNFCUMYLDEZ-UHFFFAOYSA-N
MW543.10 g/mol
LogP6.05
Rot. Bonds9

About 2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide

2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide (PubChem CID 68816734) has the molecular formula C29H32ClFN2O3S and a molecular weight of 543.10 g/mol. Its IUPAC name is 2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
PubChem CID68816734
Molecular FormulaC29H32ClFN2O3S
Molecular Weight543.10 g/mol
Exact Mass542.18
IUPAC Name2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(N)=O)C2CCC(CN(Cc3ccccc3)S(=O)(=O)c3cccc(Cl)c3F)CC2)cc1
InChIInChI=1S/C29H32ClFN2O3S/c1-20-10-14-23(15-11-20)27(29(32)34)24-16-12-22(13-17-24)19-33(18-21-6-3-2-4-7-21)37(35,36)26-9-5-8-25(30)28(26)31/h2-11,14-15,22,24,27H,12-13,16-19H2,1H3,(H2,32,34)
InChIKeyKFQQNFCUMYLDEZ-UHFFFAOYSA-N
XLogP6.05
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.10
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-[4-[[benzenesulfonyl(benzyl)amino]methyl]cyclohexyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 68814771
4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 152769974
4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 23582443
N-[4-[[benzyl-(4-fluoro-2-methylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 23582143
4-[[(3-chloro-2-methylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-hydroxycyclohexane-1-carboxamide
CID 92695209
N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 23582066
N-(2-aminoethyl)-3-chloro-2-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 120895674
N-(2-aminoethyl)-3-chloro-2-fluoro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895673
3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 143911703
N-benzyl-2-(4-chlorophenyl)-2-cyclopropyl-N-methylacetamide
CID 110301089

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide (CID 68816734) is 2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide is Cc1ccc(C(C(N)=O)C2CCC(CN(Cc3ccccc3)S(=O)(=O)c3cccc(Cl)c3F)CC2)cc1.
What is the InChIKey of 2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide?
The InChIKey is KFQQNFCUMYLDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O3S/c1-20-10-14-23(15-11-20)27(29(32)34)24-16-12-22(13-17-24)19-33(18-21-6-3-2-4-7-21)37(35,36)26-9-5-8-25(30)28(26)31/h2-11,14-15,22,24,27H,12-13,16-19H2,1H3,(H2,32,34).
What are the key properties of 2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide?
2-[4-[[benzyl-(3-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide has a molecular weight of 543.10 g/mol, XLogP of 6.05, 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-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 68816734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).