5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C12H15BrN4O2S — CID 65207200

IUPAC5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H15BrN4O2S/c1-7-12(8(2)17(3)15-7)16-20(18,19)11-6-9(14)4-5-10(11)13/h4-6,16H,14H2,1-3H3
InChIKeyKWVQWAJFQLUOHI-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.18
Rot. Bonds3

About 5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 65207200) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is 5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID65207200
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H15BrN4O2S/c1-7-12(8(2)17(3)15-7)16-20(18,19)11-6-9(14)4-5-10(11)13/h4-6,16H,14H2,1-3H3
InChIKeyKWVQWAJFQLUOHI-UHFFFAOYSA-N
XLogP2.18
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 65207200) is 5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1cc(N)ccc1Br.
What is the InChIKey of 5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is KWVQWAJFQLUOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-7-12(8(2)17(3)15-7)16-20(18,19)11-6-9(14)4-5-10(11)13/h4-6,16H,14H2,1-3H3.
What are the key properties of 5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 359.25 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 65207200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).