4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

C22H27NO4S — CID 25205358

IUPAC4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)CC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C22H27NO4S/c1-17-7-13-21(14-8-17)28(26,27)23(15-18-5-3-2-4-6-18)16-19-9-11-20(12-10-19)22(24)25/h2-8,13-14,19-20H,9-12,15-16H2,1H3,(H,24,25)
InChIKeyAWXNGVLQQNVMNB-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.08
Rot. Bonds7

About 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 25205358) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID25205358
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)CC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C22H27NO4S/c1-17-7-13-21(14-8-17)28(26,27)23(15-18-5-3-2-4-6-18)16-19-9-11-20(12-10-19)22(24)25/h2-8,13-14,19-20H,9-12,15-16H2,1H3,(H,24,25)
InChIKeyAWXNGVLQQNVMNB-UHFFFAOYSA-N
XLogP4.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-((N-(4-tert-butylbenzyl)phenylsulfonamido)methyl)phenyl)propanoic acid
CID 18376258
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2-[2-(Benzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 2793644
2-[2-(4-Methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 5102479
7-(N-(biphenyl-4-ylmethyl)methylsulfonamido)heptanoic acid
CID 22246983
2-(4-fluorophenyl)-1-(4-methylbenzenesulfonyl)-6-(4-methylphenyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid (O8)
CID 73299346
2-(4-fluorophenyl)-1-(4-methylbenzenesulfonyl)-6-[4-(propan-2-yl)phenyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid (B6)
CID 73758228
(2S,6S)-2,6-bis(p-tolyl)-1-tosyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16655919
(2S,6R)-6-(2-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656415
(2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102618
(2S,6S)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102705
(2S,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 44263535

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (CID 25205358) is 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)CC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is AWXNGVLQQNVMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-17-7-13-21(14-8-17)28(26,27)23(15-18-5-3-2-4-6-18)16-19-9-11-20(12-10-19)22(24)25/h2-8,13-14,19-20H,9-12,15-16H2,1H3,(H,24,25).
What are the key properties of 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 401.53 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 25205358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).