6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide

C18H14F3N5O3S2 — CID 135016783

IUPAC6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3cccc(S(N)(=O)=O)n3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C18H14F3N5O3S2/c1-17(2)15(27)25(10-7-8-12(23-3)11(9-10)18(19,20)21)16(30)26(17)13-5-4-6-14(24-13)31(22,28)29/h4-9H,1-2H3,(H2,22,28,29)
InChIKeySITHHAXJWVCLDZ-UHFFFAOYSA-N
MW469.47 g/mol
LogP3.22
Rot. Bonds3

About 6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide

6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide (PubChem CID 135016783) has the molecular formula C18H14F3N5O3S2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide
PubChem CID135016783
Molecular FormulaC18H14F3N5O3S2
Molecular Weight469.47 g/mol
Exact Mass469.05
IUPAC Name6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3cccc(S(N)(=O)=O)n3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C18H14F3N5O3S2/c1-17(2)15(27)25(10-7-8-12(23-3)11(9-10)18(19,20)21)16(30)26(17)13-5-4-6-14(24-13)31(22,28)29/h4-9H,1-2H3,(H2,22,28,29)
InChIKeySITHHAXJWVCLDZ-UHFFFAOYSA-N
XLogP3.22
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296542
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 59296587
1-[4-(6-azidohexyl)phenyl]-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59004596
1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296612
2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
CID 159752792
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
CID 59296370
2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid
CID 159711182
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
3-(3-chloro-4-isocyanophenyl)-1-(3-fluoro-4-hydroxyphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 123297433
3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 59296554
N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide
CID 59296422
(E)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enoic acid
CID 59296632

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide?
The IUPAC name of 6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide (CID 135016783) is 6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide.
What is the SMILES notation for 6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide?
The canonical SMILES for 6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3cccc(S(N)(=O)=O)n3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide?
The InChIKey is SITHHAXJWVCLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3S2/c1-17(2)15(27)25(10-7-8-12(23-3)11(9-10)18(19,20)21)16(30)26(17)13-5-4-6-14(24-13)31(22,28)29/h4-9H,1-2H3,(H2,22,28,29).
What are the key properties of 6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide?
6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide has a molecular weight of 469.47 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 135016783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).