4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid

C10H8Br2N4O4S — CID 106465739

IUPAC4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C10H8Br2N4O4S/c1-16-9(8(12)13-15-16)21(19,20)14-7-4-5(11)2-3-6(7)10(17)18/h2-4,14H,1H3,(H,17,18)
InChIKeyZKHQPVDJSPUDEZ-UHFFFAOYSA-N
MW440.07 g/mol
LogP1.84
Rot. Bonds4

About 4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid

4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid (PubChem CID 106465739) has the molecular formula C10H8Br2N4O4S and a molecular weight of 440.07 g/mol. Its IUPAC name is 4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid
PubChem CID106465739
Molecular FormulaC10H8Br2N4O4S
Molecular Weight440.07 g/mol
Exact Mass437.86
IUPAC Name4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C10H8Br2N4O4S/c1-16-9(8(12)13-15-16)21(19,20)14-7-4-5(11)2-3-6(7)10(17)18/h2-4,14H,1H3,(H,17,18)
InChIKeyZKHQPVDJSPUDEZ-UHFFFAOYSA-N
XLogP1.84
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.07
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid
CID 106465733
5-bromo-N-(4-bromo-2-ethylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466685
5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1-methylpyrazole-4-carboxylic acid
CID 106465673
5-bromo-N-(2-hydroxy-4-methylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466748
4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 61458795
3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 106466568
4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N-methylbenzamide
CID 106467555
5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide
CID 106468063
N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465418
5-bromo-3-methyl-N-naphthalen-2-yltriazole-4-sulfonamide
CID 103354389
4-bromo-2-(methylamino)benzoic acid
CID 13384102
5-bromo-N-[1-(4-bromophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 106466652

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid (CID 106465739) is 4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid is Cn1nnc(Br)c1S(=O)(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid?
The InChIKey is ZKHQPVDJSPUDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N4O4S/c1-16-9(8(12)13-15-16)21(19,20)14-7-4-5(11)2-3-6(7)10(17)18/h2-4,14H,1H3,(H,17,18).
What are the key properties of 4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid?
4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid has a molecular weight of 440.07 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 106465739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).