3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid

C13H17NO4S — CID 97208003

IUPAC3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
SMILESCS(=O)(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C13H17NO4S/c1-19(17,18)14-7-3-6-12(9-14)10-4-2-5-11(8-10)13(15)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyTUNMLQUWYGMFJQ-LBPRGKRZSA-N
MW283.35 g/mol
LogP1.52
Rot. Bonds3

About 3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid

3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid (PubChem CID 97208003) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
PubChem CID97208003
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
SMILESCS(=O)(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C13H17NO4S/c1-19(17,18)14-7-3-6-12(9-14)10-4-2-5-11(8-10)13(15)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyTUNMLQUWYGMFJQ-LBPRGKRZSA-N
XLogP1.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-((4-Methylpiperidin-1-yl)sulfonyl)benzoic acid
CID 787658
4-[(2-Methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2770975
3-[(4-Methylpiperidin-1-YL)sulfonyl]benzoic acid
CID 2842864
2-Fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 3235624
4-(Piperidine-1-sulfonyl)benzoic acid
CID 746555
3-(Piperidine-1-sulfonyl)benzoic acid
CID 767889
2-Methyl-5-(piperidine-1-sulfonyl)benzoic acid
CID 871222
2-(Piperidine-1-sulfonyl)benzoic acid
CID 2110815
4-(2-Methanesulfonamidoethyl)benzoic acid
CID 7131920
4-{[4-Benzylpiperidyl]sulfonyl}benzoic acid
CID 2050040
4-[(3,5-Dimethylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2770972
3-[3-(Methylsulfonylaminomethyl)phenyl]benzoic acid
CID 131955099

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid (CID 97208003) is 3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid is CS(=O)(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid?
The InChIKey is TUNMLQUWYGMFJQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-19(17,18)14-7-3-6-12(9-14)10-4-2-5-11(8-10)13(15)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of 3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid?
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid is sourced from PubChem (CID 97208003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).