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

C13H16BrN3O2S — CID 22209453

IUPAC4-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nn(C)c(C)c1CNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O2S/c1-9-13(10(2)17(3)16-9)8-15-20(18,19)12-6-4-11(14)5-7-12/h4-7,15H,8H2,1-3H3
InChIKeyFSYFKTXKSCPORC-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.28
Rot. Bonds4

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

4-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 22209453) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 4-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID22209453
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name4-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nn(C)c(C)c1CNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O2S/c1-9-13(10(2)17(3)16-9)8-15-20(18,19)12-6-4-11(14)5-7-12/h4-7,15H,8H2,1-3H3
InChIKeyFSYFKTXKSCPORC-UHFFFAOYSA-N
XLogP2.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide (CID 22209453) is 4-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide is Cc1nn(C)c(C)c1CNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is FSYFKTXKSCPORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-9-13(10(2)17(3)16-9)8-15-20(18,19)12-6-4-11(14)5-7-12/h4-7,15H,8H2,1-3H3.
What are the key properties of 4-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide?
4-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 358.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 22209453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).