4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C18H14F3N3O3S — CID 10549466

IUPAC4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)17-10-15(11-1-6-16-12(9-11)7-8-27-16)24(23-17)13-2-4-14(5-3-13)28(22,25)26/h1-6,9-10H,7-8H2,(H2,22,25,26)
InChIKeySWLWPNCYNMXQOD-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.14
Rot. Bonds3

About 4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10549466) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10549466
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Name4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)17-10-15(11-1-6-16-12(9-11)7-8-27-16)24(23-17)13-2-4-14(5-3-13)28(22,25)26/h1-6,9-10H,7-8H2,(H2,22,25,26)
InChIKeySWLWPNCYNMXQOD-UHFFFAOYSA-N
XLogP3.14
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10549466) is 4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)cc1.
What is the InChIKey of 4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is SWLWPNCYNMXQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c19-18(20,21)17-10-15(11-1-6-16-12(9-11)7-8-27-16)24(23-17)13-2-4-14(5-3-13)28(22,25)26/h1-6,9-10H,7-8H2,(H2,22,25,26).
What are the key properties of 4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 409.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dihydro-1-benzofuran-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10549466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).