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

C18H17F3N2O3S — CID 22917543

IUPAC4-[4-(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cn3)CC(CO)C2)cc1
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)13-3-6-17(23-9-13)16-8-11(10-24)7-15(16)12-1-4-14(5-2-12)27(22,25)26/h1-6,9,11,24H,7-8,10H2,(H2,22,25,26)
InChIKeyHLPKNNKWAGIUCP-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.06
Rot. Bonds4

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

4-[4-(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide (PubChem CID 22917543) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide
PubChem CID22917543
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name4-[4-(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cn3)CC(CO)C2)cc1
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)13-3-6-17(23-9-13)16-8-11(10-24)7-15(16)12-1-4-14(5-2-12)27(22,25)26/h1-6,9,11,24H,7-8,10H2,(H2,22,25,26)
InChIKeyHLPKNNKWAGIUCP-UHFFFAOYSA-N
XLogP3.06
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide (CID 22917543) is 4-[4-(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(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)C2)cc1.
What is the InChIKey of 4-[4-(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide?
The InChIKey is HLPKNNKWAGIUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c19-18(20,21)13-3-6-17(23-9-13)16-8-11(10-24)7-15(16)12-1-4-14(5-2-12)27(22,25)26/h1-6,9,11,24H,7-8,10H2,(H2,22,25,26).
What are the key properties of 4-[4-(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide?
4-[4-(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide has a molecular weight of 398.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]cyclopenten-1-yl]benzenesulfonamide is sourced from PubChem (CID 22917543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).