5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide

C18H14F3N5O3S2 — CID 52943651

IUPAC5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cncc(S(N)(=O)=O)c1
InChIInChI=1S/C18H14F3N5O3S2/c1-17(2)15(27)25(11-4-3-10(7-22)14(6-11)18(19,20)21)16(30)26(17)12-5-13(9-24-8-12)31(23,28)29/h3-6,8-9H,1-2H3,(H2,23,28,29)
InChIKeyPUWNHUKCXUUPPH-UHFFFAOYSA-N
MW469.47 g/mol
LogP2.54
Rot. Bonds3

About 5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide

5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide (PubChem CID 52943651) has the molecular formula C18H14F3N5O3S2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide
PubChem CID52943651
Molecular FormulaC18H14F3N5O3S2
Molecular Weight469.47 g/mol
Exact Mass469.05
IUPAC Name5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cncc(S(N)(=O)=O)c1
InChIInChI=1S/C18H14F3N5O3S2/c1-17(2)15(27)25(11-4-3-10(7-22)14(6-11)18(19,20)21)16(30)26(17)12-5-13(9-24-8-12)31(23,28)29/h3-6,8-9H,1-2H3,(H2,23,28,29)
InChIKeyPUWNHUKCXUUPPH-UHFFFAOYSA-N
XLogP2.54
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide (CID 52943651) is 5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cncc(S(N)(=O)=O)c1.
What is the InChIKey of 5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide?
The InChIKey is PUWNHUKCXUUPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3S2/c1-17(2)15(27)25(11-4-3-10(7-22)14(6-11)18(19,20)21)16(30)26(17)12-5-13(9-24-8-12)31(23,28)29/h3-6,8-9H,1-2H3,(H2,23,28,29).
What are the key properties of 5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide?
5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide has a molecular weight of 469.47 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 52943651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).