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

C17H29F2N5O4S2 — CID 140884789

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOCCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C17H29F2N5O4S2/c1-17(5-6-17)22-30(26,27)10-3-4-11-12(9-10)24(16(25)23(11)7-8-28-2)15-21-20-14(29-15)13(18)19/h10-15,20-22H,3-9H2,1-2H3
InChIKeyFVTFCUMYDSTEHO-UHFFFAOYSA-N
MW469.58 g/mol
LogP0.85
Rot. Bonds8

About 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-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]-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884789) has the molecular formula C17H29F2N5O4S2 and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-(2-methoxyethyl)-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]-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884789
Molecular FormulaC17H29F2N5O4S2
Molecular Weight469.58 g/mol
Exact Mass469.16
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOCCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C17H29F2N5O4S2/c1-17(5-6-17)22-30(26,27)10-3-4-11-12(9-10)24(16(25)23(11)7-8-28-2)15-21-20-14(29-15)13(18)19/h10-15,20-22H,3-9H2,1-2H3
InChIKeyFVTFCUMYDSTEHO-UHFFFAOYSA-N
XLogP0.85
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-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]-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884789) is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-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]-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]-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)CCC21.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is FVTFCUMYDSTEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2N5O4S2/c1-17(5-6-17)22-30(26,27)10-3-4-11-12(9-10)24(16(25)23(11)7-8-28-2)15-21-20-14(29-15)13(18)19/h10-15,20-22H,3-9H2,1-2H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-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]-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 469.58 g/mol, XLogP of 0.85, 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]-1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).