4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide

C20H17N3O3S2 — CID 22316686

IUPAC4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(-c3ccsc3)cc2)cc1
InChIInChI=1S/C20H17N3O3S2/c21-28(25,26)19-7-5-18(6-8-19)23-20(11-17(12-24)22-23)15-3-1-14(2-4-15)16-9-10-27-13-16/h1-11,13,24H,12H2,(H2,21,25,26)
InChIKeyZBBVNNYQEPSTMM-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.41
Rot. Bonds5

About 4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide

4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 22316686) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID22316686
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(-c3ccsc3)cc2)cc1
InChIInChI=1S/C20H17N3O3S2/c21-28(25,26)19-7-5-18(6-8-19)23-20(11-17(12-24)22-23)15-3-1-14(2-4-15)16-9-10-27-13-16/h1-11,13,24H,12H2,(H2,21,25,26)
InChIKeyZBBVNNYQEPSTMM-UHFFFAOYSA-N
XLogP3.41
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4'-Hydroxycelecoxib
CID 9908776
2-Hydroxymethyl-4-[5-(4-methylsulfanyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9803459
4-(3-Hydroxymethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 10471772
3-[3-(Hydroxymethyl)-5-phenylpyrazol-1-yl]benzenesulfonamide
CID 67662627
4-(3-Hydroxymethyl-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 68819643
4-[5-(4-Cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
CID 71578723
4-[3-(Hydroxymethyl)-5-naphthalen-1-ylpyrazol-1-yl]benzenesulfonamide
CID 71578726
4-[3-(Hydroxymethyl)-5-naphthalen-2-ylpyrazol-1-yl]benzenesulfonamide
CID 71578808
4-[3-(Hydroxymethyl)-5-(4-phenylphenyl)pyrazol-1-yl]benzenesulfonamide
CID 71578811
4-[5-(Hydroxymethyl)-3-phenylpyrazol-1-yl]benzenesulfonamide
CID 71578903
4-[5-(Hydroxymethyl)-3-naphthalen-2-ylpyrazol-1-yl]benzenesulfonamide
CID 71578904
[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-yl]-methanol
CID 11301895

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide (CID 22316686) is 4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(-c3ccsc3)cc2)cc1.
What is the InChIKey of 4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is ZBBVNNYQEPSTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c21-28(25,26)19-7-5-18(6-8-19)23-20(11-17(12-24)22-23)15-3-1-14(2-4-15)16-9-10-27-13-16/h1-11,13,24H,12H2,(H2,21,25,26).
What are the key properties of 4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide?
4-[3-(hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 411.51 g/mol, XLogP of 3.41, 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-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 22316686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).