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

C17H15Cl2N3O2S — CID 122184818

IUPAC4-[4-chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(Cl)c(CCl)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H15Cl2N3O2S/c1-11-2-4-12(5-3-11)17-16(19)15(10-18)21-22(17)13-6-8-14(9-7-13)25(20,23)24/h2-9H,10H2,1H3,(H2,20,23,24)
InChIKeyHGDANNJQRKVLNZ-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.89
Rot. Bonds4

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

4-[4-chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 122184818) has the molecular formula C17H15Cl2N3O2S and a molecular weight of 396.30 g/mol. Its IUPAC name is 4-[4-chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID122184818
Molecular FormulaC17H15Cl2N3O2S
Molecular Weight396.30 g/mol
Exact Mass395.03
IUPAC Name4-[4-chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(Cl)c(CCl)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H15Cl2N3O2S/c1-11-2-4-12(5-3-11)17-16(19)15(10-18)21-22(17)13-6-8-14(9-7-13)25(20,23)24/h2-9H,10H2,1H3,(H2,20,23,24)
InChIKeyHGDANNJQRKVLNZ-UHFFFAOYSA-N
XLogP3.89
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.89
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-[4-chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide (CID 122184818) is 4-[4-chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide is Cc1ccc(-c2c(Cl)c(CCl)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[4-chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is HGDANNJQRKVLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S/c1-11-2-4-12(5-3-11)17-16(19)15(10-18)21-22(17)13-6-8-14(9-7-13)25(20,23)24/h2-9H,10H2,1H3,(H2,20,23,24).
What are the key properties of 4-[4-chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide?
4-[4-chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 396.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 122184818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).