3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid

C12H15BrN2O4S — CID 83003597

IUPAC3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NN2CCCCC2)c(Br)c1
InChIInChI=1S/C12H15BrN2O4S/c13-10-8-9(12(16)17)4-5-11(10)20(18,19)14-15-6-2-1-3-7-15/h4-5,8,14H,1-3,6-7H2,(H,16,17)
InChIKeyRPGXQDBYBNBBPX-UHFFFAOYSA-N
MW363.23 g/mol
LogP1.83
Rot. Bonds4

About 3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid

3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid (PubChem CID 83003597) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is 3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid
PubChem CID83003597
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NN2CCCCC2)c(Br)c1
InChIInChI=1S/C12H15BrN2O4S/c13-10-8-9(12(16)17)4-5-11(10)20(18,19)14-15-6-2-1-3-7-15/h4-5,8,14H,1-3,6-7H2,(H,16,17)
InChIKeyRPGXQDBYBNBBPX-UHFFFAOYSA-N
XLogP1.83
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 62518923
3-bromo-4-(dimethylaminosulfamoyl)benzoic acid
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3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid
CID 43610009
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CID 83023744
3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 28540514
3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
CID 78850990
3-bromo-4-(thiophen-3-ylsulfamoyl)benzoic acid
CID 66352575
3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 43533875
4-acetyl-2-bromo-N-methylbenzenesulfonamide
CID 157311179
3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid
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3-bromo-4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748535

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid (CID 83003597) is 3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NN2CCCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid?
The InChIKey is RPGXQDBYBNBBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c13-10-8-9(12(16)17)4-5-11(10)20(18,19)14-15-6-2-1-3-7-15/h4-5,8,14H,1-3,6-7H2,(H,16,17).
What are the key properties of 3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid?
3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid has a molecular weight of 363.23 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(piperidin-1-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 83003597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).