1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

C16H22F4N6O3S2 — CID 140884729

IUPAC1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESN#CCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(CF)CC3)C(F)CC21
InChIInChI=1S/C16H22F4N6O3S2/c17-7-16(1-2-16)24-31(28,29)11-6-10-9(5-8(11)18)25(4-3-21)15(27)26(10)14-23-22-13(30-14)12(19)20/h8-14,22-24H,1-2,4-7H2
InChIKeyIWNDSGOGVWHBRP-UHFFFAOYSA-N
MW486.52 g/mol
LogP0.62
Rot. Bonds7

About 1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884729) has the molecular formula C16H22F4N6O3S2 and a molecular weight of 486.52 g/mol. Its IUPAC name is 1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884729
Molecular FormulaC16H22F4N6O3S2
Molecular Weight486.52 g/mol
Exact Mass486.11
IUPAC Name1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESN#CCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(CF)CC3)C(F)CC21
InChIInChI=1S/C16H22F4N6O3S2/c17-7-16(1-2-16)24-31(28,29)11-6-10-9(5-8(11)18)25(4-3-21)15(27)26(10)14-23-22-13(30-14)12(19)20/h8-14,22-24H,1-2,4-7H2
InChIKeyIWNDSGOGVWHBRP-UHFFFAOYSA-N
XLogP0.62
TPSA117.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884729) is 1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is N#CCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(CF)CC3)C(F)CC21.
What is the InChIKey of 1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is IWNDSGOGVWHBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4N6O3S2/c17-7-16(1-2-16)24-31(28,29)11-6-10-9(5-8(11)18)25(4-3-21)15(27)26(10)14-23-22-13(30-14)12(19)20/h8-14,22-24H,1-2,4-7H2.
What are the key properties of 1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 486.52 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).