4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide

C17H16ClN3O2S — CID 10361245

IUPAC4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(CCl)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H16ClN3O2S/c1-12-2-4-13(5-3-12)17-10-14(11-18)20-21(17)15-6-8-16(9-7-15)24(19,22)23/h2-10H,11H2,1H3,(H2,19,22,23)
InChIKeyZMLUOAZYIYQODN-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.23
Rot. Bonds4

About 4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide

4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10361245) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10361245
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(CCl)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H16ClN3O2S/c1-12-2-4-13(5-3-12)17-10-14(11-18)20-21(17)15-6-8-16(9-7-15)24(19,22)23/h2-10H,11H2,1H3,(H2,19,22,23)
InChIKeyZMLUOAZYIYQODN-UHFFFAOYSA-N
XLogP3.23
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide (CID 10361245) is 4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide is Cc1ccc(-c2cc(CCl)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is ZMLUOAZYIYQODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-12-2-4-13(5-3-12)17-10-14(11-18)20-21(17)15-6-8-16(9-7-15)24(19,22)23/h2-10H,11H2,1H3,(H2,19,22,23).
What are the key properties of 4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide?
4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 361.85 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10361245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).