4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C17H12F3N3O4S — CID 10112273

IUPAC4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)16-8-13(10-1-6-14-15(7-10)27-9-26-14)23(22-16)11-2-4-12(5-3-11)28(21,24)25/h1-8H,9H2,(H2,21,24,25)
InChIKeyLTXBVACIOQGZGS-UHFFFAOYSA-N
MW411.36 g/mol
LogP2.93
Rot. Bonds3

About 4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10112273) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10112273
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)16-8-13(10-1-6-14-15(7-10)27-9-26-14)23(22-16)11-2-4-12(5-3-11)28(21,24)25/h1-8H,9H2,(H2,21,24,25)
InChIKeyLTXBVACIOQGZGS-UHFFFAOYSA-N
XLogP2.93
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10112273) is 4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is LTXBVACIOQGZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)16-8-13(10-1-6-14-15(7-10)27-9-26-14)23(22-16)11-2-4-12(5-3-11)28(21,24)25/h1-8H,9H2,(H2,21,24,25).
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 411.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10112273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).