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

C15H21NO4S — CID 1388301

IUPAC4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H21NO4S/c1-11-2-8-14(9-3-11)21(19,20)16-10-12-4-6-13(7-5-12)15(17)18/h2-3,8-9,12-13,16H,4-7,10H2,1H3,(H,17,18)
InChIKeyIQPUQDZEJRQLJP-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.16
Rot. Bonds5

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

4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 1388301) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID1388301
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H21NO4S/c1-11-2-8-14(9-3-11)21(19,20)16-10-12-4-6-13(7-5-12)15(17)18/h2-3,8-9,12-13,16H,4-7,10H2,1H3,(H,17,18)
InChIKeyIQPUQDZEJRQLJP-UHFFFAOYSA-N
XLogP2.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]-
CID 95822
N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
Mmp-2/mmp-9 inhibitor i
CID 10667540
N-[(3,4-dimethylphenyl)sulfonyl]phenylalanine
CID 4249471
3-(4-Fluoro-phenyl)-3-(toluene-4-sulfonylamino)-propionic acid
CID 3121000
2-{[(4-Methylphenyl)sulfonyl]amino}-2-phenylacetic acid
CID 494565
4-({[(4-Bromophenyl)sulfonyl]amino}methyl)cyclohexanecarboxylic acid
CID 1187331
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
4-(((Phenylsulfonyl)amino)methyl)cyclohexanecarboxylic acid
CID 705737
Alanine, N-benzenesulfonyl-3-phenyl-, DL-
CID 38421
Nsc339916
CID 334514
(1r,4r)-4-[(4-Chlorobenzenesulfonamido)methyl]cyclohexane-1-carboxylic acid
CID 773542

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (CID 1388301) is 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IQPUQDZEJRQLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-2-8-14(9-3-11)21(19,20)16-10-12-4-6-13(7-5-12)15(17)18/h2-3,8-9,12-13,16H,4-7,10H2,1H3,(H,17,18).
What are the key properties of 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1388301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).