3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide

C12H13BrClN3O2S — CID 106612227

IUPAC3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide
SMILESCC(C)n1cc(NS(=O)(=O)c2ccc(Cl)c(Br)c2)cn1
InChIInChI=1S/C12H13BrClN3O2S/c1-8(2)17-7-9(6-15-17)16-20(18,19)10-3-4-12(14)11(13)5-10/h3-8,16H,1-2H3
InChIKeyNIWTYQHORTVGRT-UHFFFAOYSA-N
MW378.68 g/mol
LogP3.68
Rot. Bonds4

About 3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide

3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide (PubChem CID 106612227) has the molecular formula C12H13BrClN3O2S and a molecular weight of 378.68 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide
PubChem CID106612227
Molecular FormulaC12H13BrClN3O2S
Molecular Weight378.68 g/mol
Exact Mass376.96
IUPAC Name3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide
SMILESCC(C)n1cc(NS(=O)(=O)c2ccc(Cl)c(Br)c2)cn1
InChIInChI=1S/C12H13BrClN3O2S/c1-8(2)17-7-9(6-15-17)16-20(18,19)10-3-4-12(14)11(13)5-10/h3-8,16H,1-2H3
InChIKeyNIWTYQHORTVGRT-UHFFFAOYSA-N
XLogP3.68
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.68
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(1-propan-2-ylpyrazol-4-yl)pyrimidine-5-sulfonamide
CID 62903564
6-amino-N-(1-propan-2-ylpyrazol-4-yl)pyridine-3-sulfonamide
CID 62903961
N-(4-chlorophenyl)-1-propan-2-ylpyrazole-4-sulfonamide
CID 71688376
3-bromo-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 106545028
methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate
CID 86812919
3-amino-5-methyl-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide
CID 62902814
N-(1-propan-2-ylpyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 119055427
3-bromo-N-(3-bromo-4-methylphenyl)-4-chlorobenzenesulfonamide
CID 106606067
N-(6-amino-3-pyridinyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106606554
3-bromo-4-chloro-N-[6-(dimethylamino)-3-pyridinyl]benzenesulfonamide
CID 106611697
4-amino-3-chloro-N-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 115329714
4-amino-N-(1-propan-2-ylpyrazol-4-yl)thiophene-2-sulfonamide
CID 62902817

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide (CID 106612227) is 3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide is CC(C)n1cc(NS(=O)(=O)c2ccc(Cl)c(Br)c2)cn1.
What is the InChIKey of 3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is NIWTYQHORTVGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2S/c1-8(2)17-7-9(6-15-17)16-20(18,19)10-3-4-12(14)11(13)5-10/h3-8,16H,1-2H3.
What are the key properties of 3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide?
3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 378.68 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(1-propan-2-ylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 106612227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).