2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C17H12F3N3O4S — CID 67662519

IUPAC2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)16-8-12(10-5-6-13-14(7-10)27-9-26-13)23(22-16)11-3-1-2-4-15(11)28(21,24)25/h1-8H,9H2,(H2,21,24,25)
InChIKeyPVVCDWJKYKPXHA-UHFFFAOYSA-N
MW411.36 g/mol
LogP2.93
Rot. Bonds3

About 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 67662519) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID67662519
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)16-8-12(10-5-6-13-14(7-10)27-9-26-13)23(22-16)11-3-1-2-4-15(11)28(21,24)25/h1-8H,9H2,(H2,21,24,25)
InChIKeyPVVCDWJKYKPXHA-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 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 67662519) is 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is PVVCDWJKYKPXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)16-8-12(10-5-6-13-14(7-10)27-9-26-13)23(22-16)11-3-1-2-4-15(11)28(21,24)25/h1-8H,9H2,(H2,21,24,25).
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
2-[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 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 67662519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).