4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid

C13H17NO4S — CID 1132674

IUPAC4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C13H17NO4S/c1-10-3-2-8-14(9-10)19(17,18)12-6-4-11(5-7-12)13(15)16/h4-7,10H,2-3,8-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyLJAXOFQLRQKTES-JTQLQIEISA-N
MW283.35 g/mol
LogP1.81
Rot. Bonds3

About 4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid

4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid (PubChem CID 1132674) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
PubChem CID1132674
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C13H17NO4S/c1-10-3-2-8-14(9-10)19(17,18)12-6-4-11(5-7-12)13(15)16/h4-7,10H,2-3,8-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyLJAXOFQLRQKTES-JTQLQIEISA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
N,N-diethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 78777244
[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone
CID 40791712
1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119354632
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
4-(3-methylpiperidin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide
CID 109058847

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid (CID 1132674) is 4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid is C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is LJAXOFQLRQKTES-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10-3-2-8-14(9-10)19(17,18)12-6-4-11(5-7-12)13(15)16/h4-7,10H,2-3,8-9H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid?
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 1132674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).