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

C19H33F2N5O4S — CID 140884794

IUPAC6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOCCN1C(=O)N(C2CCC(C)NN2)C2CC(S(=O)(=O)NC3(CF)CC3)C(F)CC21
InChIInChI=1S/C19H33F2N5O4S/c1-12-3-4-17(23-22-12)26-15-10-16(31(28,29)24-19(11-20)5-6-19)13(21)9-14(15)25(18(26)27)7-8-30-2/h12-17,22-24H,3-11H2,1-2H3
InChIKeyLHFUZQPYQISTMF-UHFFFAOYSA-N
MW465.57 g/mol
LogP0.63
Rot. Bonds8

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

6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884794) has the molecular formula C19H33F2N5O4S and a molecular weight of 465.57 g/mol. Its IUPAC name is 6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884794
Molecular FormulaC19H33F2N5O4S
Molecular Weight465.57 g/mol
Exact Mass465.22
IUPAC Name6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOCCN1C(=O)N(C2CCC(C)NN2)C2CC(S(=O)(=O)NC3(CF)CC3)C(F)CC21
InChIInChI=1S/C19H33F2N5O4S/c1-12-3-4-17(23-22-12)26-15-10-16(31(28,29)24-19(11-20)5-6-19)13(21)9-14(15)25(18(26)27)7-8-30-2/h12-17,22-24H,3-11H2,1-2H3
InChIKeyLHFUZQPYQISTMF-UHFFFAOYSA-N
XLogP0.63
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-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 6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884794) is 6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is COCCN1C(=O)N(C2CCC(C)NN2)C2CC(S(=O)(=O)NC3(CF)CC3)C(F)CC21.
What is the InChIKey of 6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is LHFUZQPYQISTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F2N5O4S/c1-12-3-4-17(23-22-12)26-15-10-16(31(28,29)24-19(11-20)5-6-19)13(21)9-14(15)25(18(26)27)7-8-30-2/h12-17,22-24H,3-11H2,1-2H3.
What are the key properties of 6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 465.57 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(6-methyldiazinan-3-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).