(E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide

C23H32FN3O4S2 — CID 134553830

IUPAC(E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide
SMILESCC(C)COc1cc(C2(NS(=O)(=O)CC/C=C/CN3C(=O)NC(=S)C3(C)C)CC2)ccc1F
InChIInChI=1S/C23H32FN3O4S2/c1-16(2)15-31-19-14-17(8-9-18(19)24)23(10-11-23)26-33(29,30)13-7-5-6-12-27-21(28)25-20(32)22(27,3)4/h5-6,8-9,14,16,26H,7,10-13,15H2,1-4H3,(H,25,28,32)/b6-5+
InChIKeyWYUYQYUKNNYOIM-AATRIKPKSA-N
MW497.66 g/mol
LogP3.85
Rot. Bonds11

About (E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide

(E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide (PubChem CID 134553830) has the molecular formula C23H32FN3O4S2 and a molecular weight of 497.66 g/mol. Its IUPAC name is (E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide
PubChem CID134553830
Molecular FormulaC23H32FN3O4S2
Molecular Weight497.66 g/mol
Exact Mass497.18
IUPAC Name(E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide
SMILESCC(C)COc1cc(C2(NS(=O)(=O)CC/C=C/CN3C(=O)NC(=S)C3(C)C)CC2)ccc1F
InChIInChI=1S/C23H32FN3O4S2/c1-16(2)15-31-19-14-17(8-9-18(19)24)23(10-11-23)26-33(29,30)13-7-5-6-12-27-21(28)25-20(32)22(27,3)4/h5-6,8-9,14,16,26H,7,10-13,15H2,1-4H3,(H,25,28,32)/b6-5+
InChIKeyWYUYQYUKNNYOIM-AATRIKPKSA-N
XLogP3.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide?
The IUPAC name of (E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide (CID 134553830) is (E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide.
What is the SMILES notation for (E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide?
The canonical SMILES for (E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide is CC(C)COc1cc(C2(NS(=O)(=O)CC/C=C/CN3C(=O)NC(=S)C3(C)C)CC2)ccc1F.
What is the InChIKey of (E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide?
The InChIKey is WYUYQYUKNNYOIM-AATRIKPKSA-N. The full InChI is InChI=1S/C23H32FN3O4S2/c1-16(2)15-31-19-14-17(8-9-18(19)24)23(10-11-23)26-33(29,30)13-7-5-6-12-27-21(28)25-20(32)22(27,3)4/h5-6,8-9,14,16,26H,7,10-13,15H2,1-4H3,(H,25,28,32)/b6-5+.
What are the key properties of (E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide?
(E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide has a molecular weight of 497.66 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(5,5-dimethyl-2-oxo-4-sulfanylideneimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]pent-3-ene-1-sulfonamide is sourced from PubChem (CID 134553830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).