6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide

C19H19F3N2O4S — CID 22917231

IUPAC6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(CO)(CO)C2)nc1
InChIInChI=1S/C19H19F3N2O4S/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/h1-6,9,25-26H,7-8,10-11H2,(H2,23,27,28)
InChIKeyVWOBOGYKGJHDCL-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.42
Rot. Bonds5

About 6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide

6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide (PubChem CID 22917231) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide
PubChem CID22917231
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(CO)(CO)C2)nc1
InChIInChI=1S/C19H19F3N2O4S/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/h1-6,9,25-26H,7-8,10-11H2,(H2,23,27,28)
InChIKeyVWOBOGYKGJHDCL-UHFFFAOYSA-N
XLogP2.42
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide (CID 22917231) is 6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(CO)(CO)C2)nc1.
What is the InChIKey of 6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide?
The InChIKey is VWOBOGYKGJHDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/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/h1-6,9,25-26H,7-8,10-11H2,(H2,23,27,28).
What are the key properties of 6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide?
6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide has a molecular weight of 428.43 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,4-bis(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 22917231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).