2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid

C13H17BrN2O4S — CID 115295978

IUPAC2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid
SMILESCC1CCN(S(=O)(=O)Nc2ccc(Br)c(C(=O)O)c2)CC1
InChIInChI=1S/C13H17BrN2O4S/c1-9-4-6-16(7-5-9)21(19,20)15-10-2-3-12(14)11(8-10)13(17)18/h2-3,8-9,15H,4-7H2,1H3,(H,17,18)
InChIKeyXYYPYDDXLMNUGI-UHFFFAOYSA-N
MW377.26 g/mol
LogP2.54
Rot. Bonds4

About 2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid

2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid (PubChem CID 115295978) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid
PubChem CID115295978
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid
SMILESCC1CCN(S(=O)(=O)Nc2ccc(Br)c(C(=O)O)c2)CC1
InChIInChI=1S/C13H17BrN2O4S/c1-9-4-6-16(7-5-9)21(19,20)15-10-2-3-12(14)11(8-10)13(17)18/h2-3,8-9,15H,4-7H2,1H3,(H,17,18)
InChIKeyXYYPYDDXLMNUGI-UHFFFAOYSA-N
XLogP2.54
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-4-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 29297612
4-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 28784299
N-(4-iodophenyl)-4-methylpiperidine-1-sulfonamide
CID 61400325
N-(3-amino-4-ethylphenyl)-4-methylpiperidine-1-sulfonamide
CID 43551097
N-[3-(1-hydroxyethyl)phenyl]-4-methylpiperidine-1-sulfonamide
CID 43508625
2-[5-[(4-methylpiperidin-1-yl)sulfonylamino]-2-pyridinyl]acetic acid
CID 107339881
2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 20506044
N-[3-(aminomethyl)-4-fluorophenyl]-4-methylpiperidine-1-sulfonamide
CID 62316606
4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperidine-1-sulfonamide
CID 63902333
N-(3-amino-4-bromophenyl)-3-methylpiperidine-1-sulfonamide
CID 79768125
2-bromo-5-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43216879
N-(4-bromo-3-iodophenyl)-3-methylpiperidine-1-sulfonamide
CID 114259631

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid?
The IUPAC name of 2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid (CID 115295978) is 2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid is CC1CCN(S(=O)(=O)Nc2ccc(Br)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid?
The InChIKey is XYYPYDDXLMNUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-9-4-6-16(7-5-9)21(19,20)15-10-2-3-12(14)11(8-10)13(17)18/h2-3,8-9,15H,4-7H2,1H3,(H,17,18).
What are the key properties of 2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid?
2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid has a molecular weight of 377.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 115295978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).