6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide

C19H17F3N2O4S — CID 23370508

IUPAC6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CC(CO)(CO)C=C2c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C19H17F3N2O4S/c20-19(21,22)13-3-1-12(2-4-13)15-7-18(10-25,11-26)8-16(15)17-6-5-14(9-24-17)29(23,27)28/h1-9,25-26H,10-11H2,(H2,23,27,28)
InChIKeyZIQQBQMXPDBVJA-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.20
Rot. Bonds5

About 6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide

6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide (PubChem CID 23370508) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is 6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide
PubChem CID23370508
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CC(CO)(CO)C=C2c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C19H17F3N2O4S/c20-19(21,22)13-3-1-12(2-4-13)15-7-18(10-25,11-26)8-16(15)17-6-5-14(9-24-17)29(23,27)28/h1-9,25-26H,10-11H2,(H2,23,27,28)
InChIKeyZIQQBQMXPDBVJA-UHFFFAOYSA-N
XLogP2.20
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide (CID 23370508) is 6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1ccc(C2=CC(CO)(CO)C=C2c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide?
The InChIKey is ZIQQBQMXPDBVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c20-19(21,22)13-3-1-12(2-4-13)15-7-18(10-25,11-26)8-16(15)17-6-5-14(9-24-17)29(23,27)28/h1-9,25-26H,10-11H2,(H2,23,27,28).
What are the key properties of 6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide?
6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide has a molecular weight of 426.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,3-bis(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 23370508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).