3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide

C12H14BrN3O2S — CID 71982239

IUPAC3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCc1c(Br)cccc1S(=O)(=O)NCc1ccnn1C
InChIInChI=1S/C12H14BrN3O2S/c1-9-11(13)4-3-5-12(9)19(17,18)15-8-10-6-7-14-16(10)2/h3-7,15H,8H2,1-2H3
InChIKeyPXURJXAMOPXXNA-UHFFFAOYSA-N
MW344.23 g/mol
LogP1.97
Rot. Bonds4

About 3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide

3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide (PubChem CID 71982239) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
PubChem CID71982239
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCc1c(Br)cccc1S(=O)(=O)NCc1ccnn1C
InChIInChI=1S/C12H14BrN3O2S/c1-9-11(13)4-3-5-12(9)19(17,18)15-8-10-6-7-14-16(10)2/h3-7,15H,8H2,1-2H3
InChIKeyPXURJXAMOPXXNA-UHFFFAOYSA-N
XLogP1.97
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide (CID 71982239) is 3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide is Cc1c(Br)cccc1S(=O)(=O)NCc1ccnn1C.
What is the InChIKey of 3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is PXURJXAMOPXXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-9-11(13)4-3-5-12(9)19(17,18)15-8-10-6-7-14-16(10)2/h3-7,15H,8H2,1-2H3.
What are the key properties of 3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 344.23 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 71982239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).