2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C12H14BrN3O2S — CID 39794973

IUPAC2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCN(Cc1cnn(C)c1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H14BrN3O2S/c1-15-8-10(7-14-15)9-16(2)19(17,18)12-6-4-3-5-11(12)13/h3-8H,9H2,1-2H3
InChIKeyJTJLMJILWLVQQX-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.00
Rot. Bonds4

About 2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 39794973) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID39794973
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCN(Cc1cnn(C)c1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H14BrN3O2S/c1-15-8-10(7-14-15)9-16(2)19(17,18)12-6-4-3-5-11(12)13/h3-8H,9H2,1-2H3
InChIKeyJTJLMJILWLVQQX-UHFFFAOYSA-N
XLogP2.00
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 22771399
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 17371538
4-bromo-3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103697227
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 134002545
4-chloro-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 39623413
2-amino-4-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61125404
3-amino-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2-sulfonamide
CID 103305507
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 39794988
N-[(2-aminophenyl)methyl]-2-bromo-N-methylbenzenesulfonamide
CID 43458478
2-bromo-N-methyl-N-[(2-methylfuran-3-yl)methyl]benzenesulfonamide
CID 47387654
4-amino-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]butane-1-sulfonamide
CID 54951995
4-cyclohexyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 39794981

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 39794973) is 2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is CN(Cc1cnn(C)c1)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is JTJLMJILWLVQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-15-8-10(7-14-15)9-16(2)19(17,18)12-6-4-3-5-11(12)13/h3-8H,9H2,1-2H3.
What are the key properties of 2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 344.23 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 39794973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).