4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide

C21H19N3O4S — CID 71578809

IUPAC4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc2cc(-c3cc(CO)nn3-c3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIInChI=1S/C21H19N3O4S/c1-28-19-7-4-14-10-16(3-2-15(14)11-19)21-12-17(13-25)23-24(21)18-5-8-20(9-6-18)29(22,26)27/h2-12,25H,13H2,1H3,(H2,22,26,27)
InChIKeyAFNXGCOXGDSWNC-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.84
Rot. Bonds5

About 4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide

4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 71578809) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide
PubChem CID71578809
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc2cc(-c3cc(CO)nn3-c3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIInChI=1S/C21H19N3O4S/c1-28-19-7-4-14-10-16(3-2-15(14)11-19)21-12-17(13-25)23-24(21)18-5-8-20(9-6-18)29(22,26)27/h2-12,25H,13H2,1H3,(H2,22,26,27)
InChIKeyAFNXGCOXGDSWNC-UHFFFAOYSA-N
XLogP2.84
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide (CID 71578809) is 4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide is COc1ccc2cc(-c3cc(CO)nn3-c3ccc(S(N)(=O)=O)cc3)ccc2c1.
What is the InChIKey of 4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is AFNXGCOXGDSWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-28-19-7-4-14-10-16(3-2-15(14)11-19)21-12-17(13-25)23-24(21)18-5-8-20(9-6-18)29(22,26)27/h2-12,25H,13H2,1H3,(H2,22,26,27).
What are the key properties of 4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide?
4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 409.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 71578809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).