6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

C13H22FN3O3S — CID 140884824

IUPAC6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(C)C2CC(S(=O)(=O)NC3(C)CC3)C(F)CC21
InChIInChI=1S/C13H22FN3O3S/c1-13(4-5-13)15-21(19,20)11-7-10-9(6-8(11)14)16(2)12(18)17(10)3/h8-11,15H,4-7H2,1-3H3
InChIKeyXNLUOMRHHGHNBQ-UHFFFAOYSA-N
MW319.40 g/mol
LogP0.69
Rot. Bonds3

About 6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884824) has the molecular formula C13H22FN3O3S and a molecular weight of 319.40 g/mol. Its IUPAC name is 6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884824
Molecular FormulaC13H22FN3O3S
Molecular Weight319.40 g/mol
Exact Mass319.14
IUPAC Name6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(C)C2CC(S(=O)(=O)NC3(C)CC3)C(F)CC21
InChIInChI=1S/C13H22FN3O3S/c1-13(4-5-13)15-21(19,20)11-7-10-9(6-8(11)14)16(2)12(18)17(10)3/h8-11,15H,4-7H2,1-3H3
InChIKeyXNLUOMRHHGHNBQ-UHFFFAOYSA-N
XLogP0.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884824) is 6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CN1C(=O)N(C)C2CC(S(=O)(=O)NC3(C)CC3)C(F)CC21.
What is the InChIKey of 6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is XNLUOMRHHGHNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O3S/c1-13(4-5-13)15-21(19,20)11-7-10-9(6-8(11)14)16(2)12(18)17(10)3/h8-11,15H,4-7H2,1-3H3.
What are the key properties of 6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 319.40 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,3-dimethyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).