4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide

C18H15F3N2O3S — CID 23370522

IUPAC4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CC(CO)C=C2c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C18H15F3N2O3S/c19-18(20,21)17-6-3-13(9-23-17)16-8-11(10-24)7-15(16)12-1-4-14(5-2-12)27(22,25)26/h1-9,11,24H,10H2,(H2,22,25,26)
InChIKeyOOKGZXBUNXUSMP-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.84
Rot. Bonds4

About 4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide

4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide (PubChem CID 23370522) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
PubChem CID23370522
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CC(CO)C=C2c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C18H15F3N2O3S/c19-18(20,21)17-6-3-13(9-23-17)16-8-11(10-24)7-15(16)12-1-4-14(5-2-12)27(22,25)26/h1-9,11,24H,10H2,(H2,22,25,26)
InChIKeyOOKGZXBUNXUSMP-UHFFFAOYSA-N
XLogP2.84
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide (CID 23370522) is 4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=CC(CO)C=C2c2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of 4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The InChIKey is OOKGZXBUNXUSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c19-18(20,21)17-6-3-13(9-23-17)16-8-11(10-24)7-15(16)12-1-4-14(5-2-12)27(22,25)26/h1-9,11,24H,10H2,(H2,22,25,26).
What are the key properties of 4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide has a molecular weight of 396.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 23370522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).