4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid

C14H20N2O4S — CID 102931184

IUPAC4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCCN(S(=O)(=O)c2cc(N)ccc2C(=O)O)C1C
InChIInChI=1S/C14H20N2O4S/c1-9-4-3-7-16(10(9)2)21(19,20)13-8-11(15)5-6-12(13)14(17)18/h5-6,8-10H,3-4,7,15H2,1-2H3,(H,17,18)
InChIKeyKMTAMFLYTLLPRB-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.78
Rot. Bonds3

About 4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid

4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 102931184) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID102931184
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCCN(S(=O)(=O)c2cc(N)ccc2C(=O)O)C1C
InChIInChI=1S/C14H20N2O4S/c1-9-4-3-7-16(10(9)2)21(19,20)13-8-11(15)5-6-12(13)14(17)18/h5-6,8-10H,3-4,7,15H2,1-2H3,(H,17,18)
InChIKeyKMTAMFLYTLLPRB-UHFFFAOYSA-N
XLogP1.78
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 103962466
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CID 106773819
4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 102919474
4-(2,3-dimethylpiperidin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63328876
4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 65206811
4-chloro-3-(2,3-dimethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 80694225
4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid
CID 102930859
1-(2-fluorophenyl)sulfonyl-2,3-dimethylpiperidine
CID 62122855
4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid
CID 102919549
4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 102931217
(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104966
[4-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]methanol
CID 79186814

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid (CID 102931184) is 4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid is CC1CCCN(S(=O)(=O)c2cc(N)ccc2C(=O)O)C1C.
What is the InChIKey of 4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is KMTAMFLYTLLPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-9-4-3-7-16(10(9)2)21(19,20)13-8-11(15)5-6-12(13)14(17)18/h5-6,8-10H,3-4,7,15H2,1-2H3,(H,17,18).
What are the key properties of 4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 102931184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).