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

C15H24F3N5O3S2 — CID 140884740

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(C)CC3)C(F)CC21
InChIInChI=1S/C15H24F3N5O3S2/c1-15(3-4-15)21-28(25,26)10-6-9-8(5-7(10)16)22(2)14(24)23(9)13-20-19-12(27-13)11(17)18/h7-13,19-21H,3-6H2,1-2H3
InChIKeySUCOMLBCQCVXFV-UHFFFAOYSA-N
MW443.52 g/mol
LogP0.78
Rot. Bonds5

About 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-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-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884740) has the molecular formula C15H24F3N5O3S2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884740
Molecular FormulaC15H24F3N5O3S2
Molecular Weight443.52 g/mol
Exact Mass443.13
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(C)CC3)C(F)CC21
InChIInChI=1S/C15H24F3N5O3S2/c1-15(3-4-15)21-28(25,26)10-6-9-8(5-7(10)16)22(2)14(24)23(9)13-20-19-12(27-13)11(17)18/h7-13,19-21H,3-6H2,1-2H3
InChIKeySUCOMLBCQCVXFV-UHFFFAOYSA-N
XLogP0.78
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-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 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-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-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884740) is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-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-methyl-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-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CN1C(=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-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is SUCOMLBCQCVXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5O3S2/c1-15(3-4-15)21-28(25,26)10-6-9-8(5-7(10)16)22(2)14(24)23(9)13-20-19-12(27-13)11(17)18/h7-13,19-21H,3-6H2,1-2H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-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-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 443.52 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).