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

C17H28F3N5O4S2 — CID 140884783

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

3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884783) has the molecular formula C17H28F3N5O4S2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
• PubChem CID: 140884783
• Molecular Formula: C17H28F3N5O4S2
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.15
• IUPAC Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
• SMILES: COCCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(C)CC3)C(F)CC21
• InChI: InChI=1S/C17H28F3N5O4S2/c1-17(3-4-17)23-31(27,28)12-8-11-10(7-9(12)18)24(5-6-29-2)16(26)25(11)15-22-21-14(30-15)13(19)20/h9-15,21-23H,3-8H2,1-2H3
• InChIKey: BVMIIMIPBRZTHS-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?

The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884783) is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?

The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is COCCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(C)CC3)C(F)CC21.

What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?

The InChIKey is BVMIIMIPBRZTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5O4S2/c1-17(3-4-17)23-31(27,28)12-8-11-10(7-9(12)18)24(5-6-29-2)16(26)25(11)15-22-21-14(30-15)13(19)20/h9-15,21-23H,3-8H2,1-2H3.

What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?

3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 487.57 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).