2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid

C20H23NO6S2 — CID 24863427

IUPAC2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(c3cccc(CC(=O)O)c3)C2)cc1
InChIInChI=1S/C20H23NO6S2/c1-28(24,25)18-7-9-19(10-8-18)29(26,27)21-11-3-6-17(14-21)16-5-2-4-15(12-16)13-20(22)23/h2,4-5,7-10,12,17H,3,6,11,13-14H2,1H3,(H,22,23)
InChIKeyCIEJVOUGNOCTQW-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.29
Rot. Bonds6

About 2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid

2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid (PubChem CID 24863427) has the molecular formula C20H23NO6S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
PubChem CID24863427
Molecular FormulaC20H23NO6S2
Molecular Weight437.54 g/mol
Exact Mass437.10
IUPAC Name2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(c3cccc(CC(=O)O)c3)C2)cc1
InChIInChI=1S/C20H23NO6S2/c1-28(24,25)18-7-9-19(10-8-18)29(26,27)21-11-3-6-17(14-21)16-5-2-4-15(12-16)13-20(22)23/h2,4-5,7-10,12,17H,3,6,11,13-14H2,1H3,(H,22,23)
InChIKeyCIEJVOUGNOCTQW-UHFFFAOYSA-N
XLogP2.29
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24862857
2-[3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]acetic acid
CID 24863517
2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid
CID 24863259
methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate
CID 68847182
2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 129384889
2-[3-[1-(4-fluorophenyl)sulfonyl-4-phenylpiperidin-3-yl]phenyl]acetic acid
CID 24863183
methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate
CID 68848076
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate
CID 68843715
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608668
N,N-dimethyl-4-[(3S)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51686303

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid (CID 24863427) is 2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(c3cccc(CC(=O)O)c3)C2)cc1.
What is the InChIKey of 2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
The InChIKey is CIEJVOUGNOCTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S2/c1-28(24,25)18-7-9-19(10-8-18)29(26,27)21-11-3-6-17(14-21)16-5-2-4-15(12-16)13-20(22)23/h2,4-5,7-10,12,17H,3,6,11,13-14H2,1H3,(H,22,23).
What are the key properties of 2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid has a molecular weight of 437.54 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 24863427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).