methyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate

C11H9Br2N3O4S — CID 60933809

IUPACmethyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NS(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C11H9Br2N3O4S/c1-20-11(17)8-2-6(12)3-9(13)10(8)16-21(18,19)7-4-14-15-5-7/h2-5,16H,1H3,(H,14,15)
InChIKeyNZVIXVCRHCNBET-UHFFFAOYSA-N
MW439.09 g/mol
LogP2.52
Rot. Bonds4

About methyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate

methyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate (PubChem CID 60933809) has the molecular formula C11H9Br2N3O4S and a molecular weight of 439.09 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate
PubChem CID60933809
Molecular FormulaC11H9Br2N3O4S
Molecular Weight439.09 g/mol
Exact Mass436.87
IUPAC Namemethyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NS(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C11H9Br2N3O4S/c1-20-11(17)8-2-6(12)3-9(13)10(8)16-21(18,19)7-4-14-15-5-7/h2-5,16H,1H3,(H,14,15)
InChIKeyNZVIXVCRHCNBET-UHFFFAOYSA-N
XLogP2.52
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.09
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-3-(1H-pyrazol-4-ylsulfonylamino)thiophene-2-carboxylate
CID 114916103
N-(3-bromo-4-methoxyphenyl)-1H-pyrazole-4-sulfonamide
CID 63998008
N-(4-bromo-2-ethylphenyl)-1H-pyrazole-4-sulfonamide
CID 80975298
methyl 3,5-dibromo-2-(cyclooctylamino)benzoate
CID 63451936
2-(benzenesulfonamido)-3,5-dibromobenzamide
CID 155816192
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
N-[5-bromo-2-(dimethylamino)phenyl]-1H-pyrazole-4-sulfonamide
CID 61273698
methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate
CID 51098554
N-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-4-sulfonamide
CID 47267596
5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 60916897
N-(2-bromo-5-chlorophenyl)-1H-pyrazole-4-sulfonamide
CID 81274575
N-(4-amino-3-bromophenyl)-1H-pyrazole-4-sulfonamide
CID 82861812

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate (CID 60933809) is methyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate is COC(=O)c1cc(Br)cc(Br)c1NS(=O)(=O)c1cn[nH]c1.
What is the InChIKey of methyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate?
The InChIKey is NZVIXVCRHCNBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2N3O4S/c1-20-11(17)8-2-6(12)3-9(13)10(8)16-21(18,19)7-4-14-15-5-7/h2-5,16H,1H3,(H,14,15).
What are the key properties of methyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate?
methyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate has a molecular weight of 439.09 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-(1H-pyrazol-4-ylsulfonylamino)benzoate is sourced from PubChem (CID 60933809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).