3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C18H17F3N6O2S — CID 118266559

IUPAC3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCNC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C18H17F3N6O2S/c19-18(20,21)14-6-5-13(11-3-1-10(2-4-11)12-7-8-23-9-12)15(16(14)30(22,28)29)17-24-26-27-25-17/h1-6,12,23H,7-9H2,(H2,22,28,29)(H,24,25,26,27)
InChIKeyJRXLUXALDAWWTP-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.28
Rot. Bonds4

About 3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118266559) has the molecular formula C18H17F3N6O2S and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118266559
Molecular FormulaC18H17F3N6O2S
Molecular Weight438.44 g/mol
Exact Mass438.11
IUPAC Name3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCNC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C18H17F3N6O2S/c19-18(20,21)14-6-5-13(11-3-1-10(2-4-11)12-7-8-23-9-12)15(16(14)30(22,28)29)17-24-26-27-25-17/h1-6,12,23H,7-9H2,(H2,22,28,29)(H,24,25,26,27)
InChIKeyJRXLUXALDAWWTP-UHFFFAOYSA-N
XLogP2.28
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)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 3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118266559) is 3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCNC3)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JRXLUXALDAWWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2S/c19-18(20,21)14-6-5-13(11-3-1-10(2-4-11)12-7-8-23-9-12)15(16(14)30(22,28)29)17-24-26-27-25-17/h1-6,12,23H,7-9H2,(H2,22,28,29)(H,24,25,26,27).
What are the key properties of 3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 438.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrrolidin-3-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118266559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).