2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid

C14H20N2O4S — CID 62946764

IUPAC2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid
SMILESCc1c(NS(=O)(=O)N2CCCC(C)C2)cccc1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-10-5-4-8-16(9-10)21(19,20)15-13-7-3-6-12(11(13)2)14(17)18/h3,6-7,10,15H,4-5,8-9H2,1-2H3,(H,17,18)
InChIKeyRZYZRBRNTGPLFP-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.08
Rot. Bonds4

About 2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid

2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid (PubChem CID 62946764) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid
PubChem CID62946764
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid
SMILESCc1c(NS(=O)(=O)N2CCCC(C)C2)cccc1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-10-5-4-8-16(9-10)21(19,20)15-13-7-3-6-12(11(13)2)14(17)18/h3,6-7,10,15H,4-5,8-9H2,1-2H3,(H,17,18)
InChIKeyRZYZRBRNTGPLFP-UHFFFAOYSA-N
XLogP2.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(aminomethyl)-3-methylphenyl]-3-methylpiperidine-1-sulfonamide
CID 107802306
1-[(2,3-dimethylphenyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60859380
N-[2-methyl-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 41368481
4-methyl-N-[2-methyl-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 41368483
2-fluoro-4-methoxy-5-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 166292995
N-(2-amino-5-methylphenyl)-3-methylpiperidine-1-sulfonamide
CID 112557529
N-(2-amino-6-methylphenyl)-3-methylpiperidine-1-sulfonamide
CID 43330087
3-methyl-N-(1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-sulfonamide
CID 43101869
N-(4-bromo-2-methylphenyl)-3-methylpiperidine-1-sulfonamide
CID 43102128
5-[(3-methylpiperidin-1-yl)sulfonylamino]pyridine-3-carboxylic acid
CID 63154396
2-[[4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carbonyl]amino]benzoic acid
CID 6503539
N-(2-methylpropyl)-2-[[(3S)-3-methylpyrrolidin-1-yl]sulfonylamino]benzamide
CID 97340029

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid?
The IUPAC name of 2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid (CID 62946764) is 2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid is Cc1c(NS(=O)(=O)N2CCCC(C)C2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid?
The InChIKey is RZYZRBRNTGPLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-5-4-8-16(9-10)21(19,20)15-13-7-3-6-12(11(13)2)14(17)18/h3,6-7,10,15H,4-5,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid?
2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 62946764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).