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

C17H27F4N5O4S2 — CID 140884721

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOCCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(CF)CC3)C(F)CC21
InChIInChI=1S/C17H27F4N5O4S2/c1-30-5-4-25-10-6-9(19)12(32(28,29)24-17(8-18)2-3-17)7-11(10)26(16(25)27)15-23-22-14(31-15)13(20)21/h9-15,22-24H,2-8H2,1H3
InChIKeyKLOSVHWYPCIAEC-UHFFFAOYSA-N
MW505.56 g/mol
LogP0.75
Rot. Bonds9

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

3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884721) has the molecular formula C17H27F4N5O4S2 and a molecular weight of 505.56 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-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-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884721
Molecular FormulaC17H27F4N5O4S2
Molecular Weight505.56 g/mol
Exact Mass505.14
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOCCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(CF)CC3)C(F)CC21
InChIInChI=1S/C17H27F4N5O4S2/c1-30-5-4-25-10-6-9(19)12(32(28,29)24-17(8-18)2-3-17)7-11(10)26(16(25)27)15-23-22-14(31-15)13(20)21/h9-15,22-24H,2-8H2,1H3
InChIKeyKLOSVHWYPCIAEC-UHFFFAOYSA-N
XLogP0.75
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-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-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884721) is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-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-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-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-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-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(CF)CC3)C(F)CC21.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is KLOSVHWYPCIAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F4N5O4S2/c1-30-5-4-25-10-6-9(19)12(32(28,29)24-17(8-18)2-3-17)7-11(10)26(16(25)27)15-23-22-14(31-15)13(20)21/h9-15,22-24H,2-8H2,1H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 505.56 g/mol, XLogP of 0.75, 9 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-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).