3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid

C13H18N2O4S — CID 81470807

IUPAC3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H18N2O4S/c1-9-4-2-3-7-15(9)20(18,19)12-6-5-10(13(16)17)8-11(12)14/h5-6,8-9H,2-4,7,14H2,1H3,(H,16,17)
InChIKeyXVDWXVVMVLMAEP-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.53
Rot. Bonds3

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

3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 81470807) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID81470807
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H18N2O4S/c1-9-4-2-3-7-15(9)20(18,19)12-6-5-10(13(16)17)8-11(12)14/h5-6,8-9H,2-4,7,14H2,1H3,(H,16,17)
InChIKeyXVDWXVVMVLMAEP-UHFFFAOYSA-N
XLogP1.53
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.53
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

4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 43311471
4-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54898052
4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54882639
3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 81470671
4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid
CID 102919549
4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62148619
5-methyl-4-(2-methylpiperidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 62805389
N-(1-amino-2-methylpropan-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119524840
4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 61113392
3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid
CID 81457932
2-bromo-5-chloro-3-(2-methylpiperidin-1-yl)sulfonylaniline
CID 55152333
1-(2-amino-4-methylphenyl)sulfonyl-N-methylpiperidine-2-carboxamide
CID 61112037

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid (CID 81470807) is 3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is XVDWXVVMVLMAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9-4-2-3-7-15(9)20(18,19)12-6-5-10(13(16)17)8-11(12)14/h5-6,8-9H,2-4,7,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid?
3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 81470807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).