(E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide

C18H20F3N3O3S — CID 90615763

IUPAC(E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)NCCn2nc(C(F)(F)F)c3c2CCOC3)cc1
InChIInChI=1S/C18H20F3N3O3S/c1-13-2-4-14(5-3-13)7-11-28(25,26)22-8-9-24-16-6-10-27-12-15(16)17(23-24)18(19,20)21/h2-5,7,11,22H,6,8-10,12H2,1H3/b11-7+
InChIKeyIYMMBXIWNRJJBH-YRNVUSSQSA-N
MW415.44 g/mol
LogP2.87
Rot. Bonds6

About (E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide

(E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide (PubChem CID 90615763) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is (E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide
PubChem CID90615763
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name(E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)NCCn2nc(C(F)(F)F)c3c2CCOC3)cc1
InChIInChI=1S/C18H20F3N3O3S/c1-13-2-4-14(5-3-13)7-11-28(25,26)22-8-9-24-16-6-10-27-12-15(16)17(23-24)18(19,20)21/h2-5,7,11,22H,6,8-10,12H2,1H3/b11-7+
InChIKeyIYMMBXIWNRJJBH-YRNVUSSQSA-N
XLogP2.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide 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 (E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide?
The IUPAC name of (E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide (CID 90615763) is (E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide?
The canonical SMILES for (E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide is Cc1ccc(/C=C/S(=O)(=O)NCCn2nc(C(F)(F)F)c3c2CCOC3)cc1.
What is the InChIKey of (E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide?
The InChIKey is IYMMBXIWNRJJBH-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c1-13-2-4-14(5-3-13)7-11-28(25,26)22-8-9-24-16-6-10-27-12-15(16)17(23-24)18(19,20)21/h2-5,7,11,22H,6,8-10,12H2,1H3/b11-7+.
What are the key properties of (E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide?
(E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide has a molecular weight of 415.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide is sourced from PubChem (CID 90615763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).