1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid

C14H18ClNO4S — CID 106742383

IUPAC1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2C)c(Cl)c1
InChIInChI=1S/C14H18ClNO4S/c1-9-3-4-13(12(15)7-9)21(19,20)16-6-5-11(14(17)18)8-10(16)2/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyZYDITRRLYSGYBF-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.52
Rot. Bonds3

About 1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid

1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid (PubChem CID 106742383) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
PubChem CID106742383
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2C)c(Cl)c1
InChIInChI=1S/C14H18ClNO4S/c1-9-3-4-13(12(15)7-9)21(19,20)16-6-5-11(14(17)18)8-10(16)2/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyZYDITRRLYSGYBF-UHFFFAOYSA-N
XLogP2.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidin-4-amine
CID 115312553
1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742376
(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000802
1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106865365
1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperazine
CID 62672958
1-(2-chloro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104414
methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 32674219
(2S)-1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717060
1-(2-chloro-4-methylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 32680976
2-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60958145
1-(2-cyanophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742375
1-(2-chloro-4-methylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 47305164

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid (CID 106742383) is 1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The InChIKey is ZYDITRRLYSGYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-9-3-4-13(12(15)7-9)21(19,20)16-6-5-11(14(17)18)8-10(16)2/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid has a molecular weight of 331.82 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106742383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).