2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid

C14H17NO5S — CID 177217725

IUPAC2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2C(=O)CCCC2CC(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-10-5-7-12(8-6-10)21(19,20)15-11(9-14(17)18)3-2-4-13(15)16/h5-8,11H,2-4,9H2,1H3,(H,17,18)
InChIKeySNFAMKHICRIYNC-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.54
Rot. Bonds4

About 2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid

2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid (PubChem CID 177217725) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid
PubChem CID177217725
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2C(=O)CCCC2CC(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-10-5-7-12(8-6-10)21(19,20)15-11(9-14(17)18)3-2-4-13(15)16/h5-8,11H,2-4,9H2,1H3,(H,17,18)
InChIKeySNFAMKHICRIYNC-UHFFFAOYSA-N
XLogP1.54
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-((4-Methylphenyl)sulfonyl)piperidine-2-carboxylic acid
CID 2928142
1-(4-Methylbenzenesulfonyl)piperidine-3-carboxylic acid
CID 2769960
3-(4-(Piperidine-1-sulfonyl)phenyl)propanoic acid
CID 3681498
2-[4-(Piperidine-1-sulfonyl)phenyl]acetic acid
CID 2389227
(3R)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 162659300
(3S)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 162660303
1-((4-Isopropylphenyl)sulfonyl)piperidine-3-carboxylic acid
CID 22424971
[1-(Phenylsulfonyl)piperidin-2-yl]acetic acid
CID 44116843
6-[Methyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 236037
1-(3-Fluoro-4-methylbenzenesulfonyl)piperidine-3-carboxylic acid
CID 23607547
3-[4-(diethylsulfamoyl)phenyl]propanoic Acid
CID 7130659
3-{1-[(4-Methylphenyl)sulfonyl]-4-piperidyl}propanoic acid
CID 56687224

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid (CID 177217725) is 2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid is Cc1ccc(S(=O)(=O)N2C(=O)CCCC2CC(=O)O)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid?
The InChIKey is SNFAMKHICRIYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10-5-7-12(8-6-10)21(19,20)15-11(9-14(17)18)3-2-4-13(15)16/h5-8,11H,2-4,9H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid?
2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid has a molecular weight of 311.36 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetic acid is sourced from PubChem (CID 177217725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).