3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid

C16H22ClNO4S — CID 57436799

IUPAC3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid
SMILESCc1cc(S(=O)(=O)N2CCCCC2CCC(=O)O)c(C)cc1Cl
InChIInChI=1S/C16H22ClNO4S/c1-11-10-15(12(2)9-14(11)17)23(21,22)18-8-4-3-5-13(18)6-7-16(19)20/h9-10,13H,3-8H2,1-2H3,(H,19,20)
InChIKeyHPLGSKPBYDGGGL-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.36
Rot. Bonds5

About 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid

3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid (PubChem CID 57436799) has the molecular formula C16H22ClNO4S and a molecular weight of 359.88 g/mol. Its IUPAC name is 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid
PubChem CID57436799
Molecular FormulaC16H22ClNO4S
Molecular Weight359.88 g/mol
Exact Mass359.10
IUPAC Name3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid
SMILESCc1cc(S(=O)(=O)N2CCCCC2CCC(=O)O)c(C)cc1Cl
InChIInChI=1S/C16H22ClNO4S/c1-11-10-15(12(2)9-14(11)17)23(21,22)18-8-4-3-5-13(18)6-7-16(19)20/h9-10,13H,3-8H2,1-2H3,(H,19,20)
InChIKeyHPLGSKPBYDGGGL-UHFFFAOYSA-N
XLogP3.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol
CID 143858277
3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid
CID 174627271
3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]propan-1-one
CID 46188937
3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 80577299
2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
CID 143657937
2-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60956507
3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 136551389
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 62216799
2-(2-chloroethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine
CID 63397490
1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361310
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 106818951
3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid
CID 104937156

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid (CID 57436799) is 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid is Cc1cc(S(=O)(=O)N2CCCCC2CCC(=O)O)c(C)cc1Cl.
What is the InChIKey of 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid?
The InChIKey is HPLGSKPBYDGGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4S/c1-11-10-15(12(2)9-14(11)17)23(21,22)18-8-4-3-5-13(18)6-7-16(19)20/h9-10,13H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid?
3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid has a molecular weight of 359.88 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid is sourced from PubChem (CID 57436799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).