N-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide

C22H19N3O4S2 — CID 155558239

IUPACN-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide
SMILESCc1cccc(-c2ccn(S(=O)(=O)c3ccccc3)n2)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19N3O4S2/c1-17-9-8-14-20(22(17)24-30(26,27)18-10-4-2-5-11-18)21-15-16-25(23-21)31(28,29)19-12-6-3-7-13-19/h2-16,24H,1H3
InChIKeyDBGDOFWPUJSRKD-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.90
Rot. Bonds6

About N-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide

N-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide (PubChem CID 155558239) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide
PubChem CID155558239
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC NameN-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide
SMILESCc1cccc(-c2ccn(S(=O)(=O)c3ccccc3)n2)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19N3O4S2/c1-17-9-8-14-20(22(17)24-30(26,27)18-10-4-2-5-11-18)21-15-16-25(23-21)31(28,29)19-12-6-3-7-13-19/h2-16,24H,1H3
InChIKeyDBGDOFWPUJSRKD-UHFFFAOYSA-N
XLogP3.90
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide?
The IUPAC name of N-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide (CID 155558239) is N-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide is Cc1cccc(-c2ccn(S(=O)(=O)c3ccccc3)n2)c1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide?
The InChIKey is DBGDOFWPUJSRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-17-9-8-14-20(22(17)24-30(26,27)18-10-4-2-5-11-18)21-15-16-25(23-21)31(28,29)19-12-6-3-7-13-19/h2-16,24H,1H3.
What are the key properties of N-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide?
N-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide has a molecular weight of 453.55 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(benzenesulfonyl)pyrazol-3-yl]-6-methylphenyl]benzenesulfonamide is sourced from PubChem (CID 155558239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).