4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide

C19H19F3N2O4S — CID 22917437

IUPAC4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cn3)CC(CO)(CO)C2)cc1
InChIInChI=1S/C19H19F3N2O4S/c20-19(21,22)13-3-6-17(24-9-13)16-8-18(10-25,11-26)7-15(16)12-1-4-14(5-2-12)29(23,27)28/h1-6,9,25-26H,7-8,10-11H2,(H2,23,27,28)
InChIKeyHSTJGBRFHWGVGV-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.42
Rot. Bonds5

About 4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide

4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide (PubChem CID 22917437) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide
PubChem CID22917437
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cn3)CC(CO)(CO)C2)cc1
InChIInChI=1S/C19H19F3N2O4S/c20-19(21,22)13-3-6-17(24-9-13)16-8-18(10-25,11-26)7-15(16)12-1-4-14(5-2-12)29(23,27)28/h1-6,9,25-26H,7-8,10-11H2,(H2,23,27,28)
InChIKeyHSTJGBRFHWGVGV-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 4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide (CID 22917437) is 4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cn3)CC(CO)(CO)C2)cc1.
What is the InChIKey of 4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide?
The InChIKey is HSTJGBRFHWGVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c20-19(21,22)13-3-6-17(24-9-13)16-8-18(10-25,11-26)7-15(16)12-1-4-14(5-2-12)29(23,27)28/h1-6,9,25-26H,7-8,10-11H2,(H2,23,27,28).
What are the key properties of 4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide?
4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide 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 4-[4,4-bis(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide is sourced from PubChem (CID 22917437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).