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

C18H20F3N3O4S — CID 90615625

IUPAC3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NCCn1nc(C(F)(F)F)c2c1CCOC2
InChIInChI=1S/C18H20F3N3O4S/c19-18(20,21)17-14-12-28-10-6-15(14)24(23-17)9-8-22-16(25)7-11-29(26,27)13-4-2-1-3-5-13/h1-5H,6-12H2,(H,22,25)
InChIKeyMAEGYMWWKGYDMY-UHFFFAOYSA-N
MW431.44 g/mol
LogP1.95
Rot. Bonds7

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

3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]propanamide (PubChem CID 90615625) has the molecular formula C18H20F3N3O4S and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]propanamide
PubChem CID90615625
Molecular FormulaC18H20F3N3O4S
Molecular Weight431.44 g/mol
Exact Mass431.11
IUPAC Name3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NCCn1nc(C(F)(F)F)c2c1CCOC2
InChIInChI=1S/C18H20F3N3O4S/c19-18(20,21)17-14-12-28-10-6-15(14)24(23-17)9-8-22-16(25)7-11-29(26,27)13-4-2-1-3-5-13/h1-5H,6-12H2,(H,22,25)
InChIKeyMAEGYMWWKGYDMY-UHFFFAOYSA-N
XLogP1.95
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]propanamide (CID 90615625) is 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]propanamide is O=C(CCS(=O)(=O)c1ccccc1)NCCn1nc(C(F)(F)F)c2c1CCOC2.
What is the InChIKey of 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]propanamide?
The InChIKey is MAEGYMWWKGYDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4S/c19-18(20,21)17-14-12-28-10-6-15(14)24(23-17)9-8-22-16(25)7-11-29(26,27)13-4-2-1-3-5-13/h1-5H,6-12H2,(H,22,25).
What are the key properties of 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]propanamide?
3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]propanamide has a molecular weight of 431.44 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]propanamide is sourced from PubChem (CID 90615625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).