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

C16H27F2N5O4S — CID 140884672

IUPAC3-[5-(difluoromethyl)-1,3,4-oxadiazolidin-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCCN1C(=O)N(C2NNC(C(F)F)O2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C16H27F2N5O4S/c1-3-22-10-5-4-9(28(25,26)21-16(2)6-7-16)8-11(10)23(15(22)24)14-20-19-13(27-14)12(17)18/h9-14,19-21H,3-8H2,1-2H3
InChIKeyQRFQCEFBGIARGX-UHFFFAOYSA-N
MW423.49 g/mol
LogP0.50
Rot. Bonds6

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

3-[5-(difluoromethyl)-1,3,4-oxadiazolidin-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884672) has the molecular formula C16H27F2N5O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-oxadiazolidin-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-oxadiazolidin-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884672
Molecular FormulaC16H27F2N5O4S
Molecular Weight423.49 g/mol
Exact Mass423.18
IUPAC Name3-[5-(difluoromethyl)-1,3,4-oxadiazolidin-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCCN1C(=O)N(C2NNC(C(F)F)O2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C16H27F2N5O4S/c1-3-22-10-5-4-9(28(25,26)21-16(2)6-7-16)8-11(10)23(15(22)24)14-20-19-13(27-14)12(17)18/h9-14,19-21H,3-8H2,1-2H3
InChIKeyQRFQCEFBGIARGX-UHFFFAOYSA-N
XLogP0.50
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-oxadiazolidin-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-oxadiazolidin-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884672) is 3-[5-(difluoromethyl)-1,3,4-oxadiazolidin-2-yl]-1-ethyl-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-oxadiazolidin-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-oxadiazolidin-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CCN1C(=O)N(C2NNC(C(F)F)O2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-oxadiazolidin-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is QRFQCEFBGIARGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2N5O4S/c1-3-22-10-5-4-9(28(25,26)21-16(2)6-7-16)8-11(10)23(15(22)24)14-20-19-13(27-14)12(17)18/h9-14,19-21H,3-8H2,1-2H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-oxadiazolidin-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-oxadiazolidin-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 423.49 g/mol, XLogP of 0.50, 6 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-oxadiazolidin-2-yl]-1-ethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).