2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid

C14H18ClNO4S — CID 61009148

IUPAC2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C14H18ClNO4S/c1-10-12(15)6-4-7-13(10)21(19,20)16-8-3-2-5-11(16)9-14(17)18/h4,6-7,11H,2-3,5,8-9H2,1H3,(H,17,18)
InChIKeyHRBIAGLAUTVFGJ-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.67
Rot. Bonds4

About 2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid

2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid (PubChem CID 61009148) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid
PubChem CID61009148
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C14H18ClNO4S/c1-10-12(15)6-4-7-13(10)21(19,20)16-8-3-2-5-11(16)9-14(17)18/h4,6-7,11H,2-3,5,8-9H2,1H3,(H,17,18)
InChIKeyHRBIAGLAUTVFGJ-UHFFFAOYSA-N
XLogP2.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313
N-[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]acetamide
CID 70730171
N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
CID 91398152
2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid
CID 136549120
2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61372074
2-[2-[1-(2,3-dichlorophenyl)sulfonylpiperidin-2-yl]ethoxy]acetic acid
CID 68722665
2-[[(2S)-1-(2,3-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
CID 129385003
2-[1-(2,5-difluorophenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61010119
[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61408875
3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid
CID 57436799
[(2R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260781
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
CID 57436798

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid (CID 61009148) is 2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid is Cc1c(Cl)cccc1S(=O)(=O)N1CCCCC1CC(=O)O.
What is the InChIKey of 2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid?
The InChIKey is HRBIAGLAUTVFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-10-12(15)6-4-7-13(10)21(19,20)16-8-3-2-5-11(16)9-14(17)18/h4,6-7,11H,2-3,5,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid?
2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid has a molecular weight of 331.82 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid is sourced from PubChem (CID 61009148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).