4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid

C11H9BrClN3O4S — CID 106139112

IUPAC4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid
SMILESCn1ncc(Cl)c1S(=O)(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H9BrClN3O4S/c1-16-10(8(13)5-14-16)21(19,20)15-9-4-6(11(17)18)2-3-7(9)12/h2-5,15H,1H3,(H,17,18)
InChIKeyULTRUZXHTQKUII-UHFFFAOYSA-N
MW394.63 g/mol
LogP2.34
Rot. Bonds4

About 4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid

4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid (PubChem CID 106139112) has the molecular formula C11H9BrClN3O4S and a molecular weight of 394.63 g/mol. Its IUPAC name is 4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid
PubChem CID106139112
Molecular FormulaC11H9BrClN3O4S
Molecular Weight394.63 g/mol
Exact Mass392.92
IUPAC Name4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid
SMILESCn1ncc(Cl)c1S(=O)(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H9BrClN3O4S/c1-16-10(8(13)5-14-16)21(19,20)15-9-4-6(11(17)18)2-3-7(9)12/h2-5,15H,1H3,(H,17,18)
InChIKeyULTRUZXHTQKUII-UHFFFAOYSA-N
XLogP2.34
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-amino-2-bromophenyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106313884
N-(4-bromo-2-methylphenyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106139139
3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 106314240
4-chloro-N-(4-hydroxy-2-methylphenyl)-1-methylpyrazole-5-sulfonamide
CID 106147360
N-(5-amino-2-chlorophenyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106313783
4-bromo-3-[(5-chlorothiophen-2-yl)sulfonylamino]benzoic acid
CID 103866901
5-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]thiophene-2-carboxylic acid
CID 106313993
N-(4-amino-3-bromophenyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106313893
N-(2-bromo-6-chloro-4-fluorophenyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106314697
4-bromo-3-(ethylsulfonylamino)benzoic acid
CID 104935785
4-chloro-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-5-sulfonamide
CID 106314873
N-(3-bromo-5-methylphenyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 114150340

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid?
The IUPAC name of 4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid (CID 106139112) is 4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid is Cn1ncc(Cl)c1S(=O)(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid?
The InChIKey is ULTRUZXHTQKUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O4S/c1-16-10(8(13)5-14-16)21(19,20)15-9-4-6(11(17)18)2-3-7(9)12/h2-5,15H,1H3,(H,17,18).
What are the key properties of 4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid?
4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid has a molecular weight of 394.63 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 106139112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).