4-bromo-2-(propylsulfamoylamino)benzoic acid

C10H13BrN2O4S — CID 114805702

IUPAC4-bromo-2-(propylsulfamoylamino)benzoic acid
SMILESCCCNS(=O)(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C10H13BrN2O4S/c1-2-5-12-18(16,17)13-9-6-7(11)3-4-8(9)10(14)15/h3-4,6,12-13H,2,5H2,1H3,(H,14,15)
InChIKeyJFMPVUWVEPCWPI-UHFFFAOYSA-N
MW337.20 g/mol
LogP1.80
Rot. Bonds6

About 4-bromo-2-(propylsulfamoylamino)benzoic acid

4-bromo-2-(propylsulfamoylamino)benzoic acid (PubChem CID 114805702) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is 4-bromo-2-(propylsulfamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(propylsulfamoylamino)benzoic acid
PubChem CID114805702
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Name4-bromo-2-(propylsulfamoylamino)benzoic acid
SMILESCCCNS(=O)(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C10H13BrN2O4S/c1-2-5-12-18(16,17)13-9-6-7(11)3-4-8(9)10(14)15/h3-4,6,12-13H,2,5H2,1H3,(H,14,15)
InChIKeyJFMPVUWVEPCWPI-UHFFFAOYSA-N
XLogP1.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide
CID 107799023
5-bromo-2-(ethylsulfamoylamino)benzoic acid
CID 114805892
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
2-methoxy-4-(propylsulfamoylamino)benzoic acid
CID 107208921
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 61458795
4-amino-2-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114814171
2-bromo-5-methyl-N-(propylsulfamoyl)aniline
CID 114808956
2-bromo-5-chloro-N-(propylsulfamoyl)aniline
CID 114808923
4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid
CID 106465739
4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 114907266
3-(propylsulfamoylamino)pyridine-2-carboxylic acid
CID 114807104

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(propylsulfamoylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(propylsulfamoylamino)benzoic acid (CID 114805702) is 4-bromo-2-(propylsulfamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(propylsulfamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(propylsulfamoylamino)benzoic acid is CCCNS(=O)(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(propylsulfamoylamino)benzoic acid?
The InChIKey is JFMPVUWVEPCWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c1-2-5-12-18(16,17)13-9-6-7(11)3-4-8(9)10(14)15/h3-4,6,12-13H,2,5H2,1H3,(H,14,15).
What are the key properties of 4-bromo-2-(propylsulfamoylamino)benzoic acid?
4-bromo-2-(propylsulfamoylamino)benzoic acid has a molecular weight of 337.20 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(propylsulfamoylamino)benzoic acid is sourced from PubChem (CID 114805702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).