4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide

C13H16BrN3O2S — CID 106041696

IUPAC4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1c(CNS(=O)(=O)c2ccc(CBr)cc2)cnn1C
InChIInChI=1S/C13H16BrN3O2S/c1-10-12(8-15-17(10)2)9-16-20(18,19)13-5-3-11(7-14)4-6-13/h3-6,8,16H,7,9H2,1-2H3
InChIKeyKMJUPAMHJMRKRT-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.10
Rot. Bonds5

About 4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide

4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 106041696) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID106041696
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1c(CNS(=O)(=O)c2ccc(CBr)cc2)cnn1C
InChIInChI=1S/C13H16BrN3O2S/c1-10-12(8-15-17(10)2)9-16-20(18,19)13-5-3-11(7-14)4-6-13/h3-6,8,16H,7,9H2,1-2H3
InChIKeyKMJUPAMHJMRKRT-UHFFFAOYSA-N
XLogP2.10
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 19577878
4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide
CID 106035645
N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-(methylamino)pyridine-3-sulfonamide
CID 106049625
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22209446
3-(aminomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106044391
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22209434
4-(aminomethyl)-3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106044385
4-cyano-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbenzenesulfonamide
CID 106833536
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide
CID 106033808
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22771286
4-(bromomethyl)-N-[(5-methylpyrazin-2-yl)methyl]benzenesulfonamide
CID 65479645
4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103858773

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide (CID 106041696) is 4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide is Cc1c(CNS(=O)(=O)c2ccc(CBr)cc2)cnn1C.
What is the InChIKey of 4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is KMJUPAMHJMRKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-10-12(8-15-17(10)2)9-16-20(18,19)13-5-3-11(7-14)4-6-13/h3-6,8,16H,7,9H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 358.26 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106041696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).