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

C17H23F4N5O3S2 — CID 140884797

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESC#CCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(CF)CC3)C(F)CC21
InChIInChI=1S/C17H23F4N5O3S2/c1-2-5-25-10-6-9(19)12(31(28,29)24-17(8-18)3-4-17)7-11(10)26(16(25)27)15-23-22-14(30-15)13(20)21/h1,9-15,22-24H,3-8H2
InChIKeyTWICNSOBTPPSLT-UHFFFAOYSA-N
MW485.53 g/mol
LogP0.73
Rot. Bonds7

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

3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884797) has the molecular formula C17H23F4N5O3S2 and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynyl-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]-2-oxo-1-prop-2-ynyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884797
Molecular FormulaC17H23F4N5O3S2
Molecular Weight485.53 g/mol
Exact Mass485.12
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESC#CCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(CF)CC3)C(F)CC21
InChIInChI=1S/C17H23F4N5O3S2/c1-2-5-25-10-6-9(19)12(31(28,29)24-17(8-18)3-4-17)7-11(10)26(16(25)27)15-23-22-14(30-15)13(20)21/h1,9-15,22-24H,3-8H2
InChIKeyTWICNSOBTPPSLT-UHFFFAOYSA-N
XLogP0.73
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynyl-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]-2-oxo-1-prop-2-ynyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884797) is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynyl-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]-2-oxo-1-prop-2-ynyl-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]-2-oxo-1-prop-2-ynyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is C#CCN1C(=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]-2-oxo-1-prop-2-ynyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is TWICNSOBTPPSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F4N5O3S2/c1-2-5-25-10-6-9(19)12(31(28,29)24-17(8-18)3-4-17)7-11(10)26(16(25)27)15-23-22-14(30-15)13(20)21/h1,9-15,22-24H,3-8H2.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 485.53 g/mol, XLogP of 0.73, 7 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-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).