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

C12H14BrN3O2S — CID 3756590

IUPAC3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3O2S/c1-8-12(9(2)16(3)14-8)15-19(17,18)11-6-4-5-10(13)7-11/h4-7,15H,1-3H3
InChIKeyJLHRKEUMJBRVDP-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.60
Rot. Bonds3

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

3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 3756590) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID3756590
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3O2S/c1-8-12(9(2)16(3)14-8)15-19(17,18)11-6-4-5-10(13)7-11/h4-7,15H,1-3H3
InChIKeyJLHRKEUMJBRVDP-UHFFFAOYSA-N
XLogP2.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 3756590) is 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is JLHRKEUMJBRVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-8-12(9(2)16(3)14-8)15-19(17,18)11-6-4-5-10(13)7-11/h4-7,15H,1-3H3.
What are the key properties of 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 344.23 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 3756590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).