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

C17H20F3N3O3S — CID 90615684

IUPAC3,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCn2nc(C(F)(F)F)c3c2CCOC3)cc1C
InChIInChI=1S/C17H20F3N3O3S/c1-11-3-4-13(9-12(11)2)27(24,25)21-6-7-23-15-5-8-26-10-14(15)16(22-23)17(18,19)20/h3-4,9,21H,5-8,10H2,1-2H3
InChIKeyWZBJPLYDBZSTCW-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.57
Rot. Bonds5

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

3,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide (PubChem CID 90615684) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide
PubChem CID90615684
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Name3,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCn2nc(C(F)(F)F)c3c2CCOC3)cc1C
InChIInChI=1S/C17H20F3N3O3S/c1-11-3-4-13(9-12(11)2)27(24,25)21-6-7-23-15-5-8-26-10-14(15)16(22-23)17(18,19)20/h3-4,9,21H,5-8,10H2,1-2H3
InChIKeyWZBJPLYDBZSTCW-UHFFFAOYSA-N
XLogP2.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide (CID 90615684) is 3,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCn2nc(C(F)(F)F)c3c2CCOC3)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide?
The InChIKey is WZBJPLYDBZSTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S/c1-11-3-4-13(9-12(11)2)27(24,25)21-6-7-23-15-5-8-26-10-14(15)16(22-23)17(18,19)20/h3-4,9,21H,5-8,10H2,1-2H3.
What are the key properties of 3,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide?
3,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide has a molecular weight of 403.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 90615684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).