1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

C19H32FN3O3S — CID 140884834

IUPAC1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(CC2CCC(F)CC2)C2CCC(S(=O)(=O)NC3(C)CC3)CC21
InChIInChI=1S/C19H32FN3O3S/c1-19(9-10-19)21-27(25,26)15-7-8-16-17(11-15)22(2)18(24)23(16)12-13-3-5-14(20)6-4-13/h13-17,21H,3-12H2,1-2H3
InChIKeyGIJDWVZOABUCHC-UHFFFAOYSA-N
MW401.55 g/mol
LogP2.64
Rot. Bonds5

About 1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884834) has the molecular formula C19H32FN3O3S and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884834
Molecular FormulaC19H32FN3O3S
Molecular Weight401.55 g/mol
Exact Mass401.21
IUPAC Name1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(CC2CCC(F)CC2)C2CCC(S(=O)(=O)NC3(C)CC3)CC21
InChIInChI=1S/C19H32FN3O3S/c1-19(9-10-19)21-27(25,26)15-7-8-16-17(11-15)22(2)18(24)23(16)12-13-3-5-14(20)6-4-13/h13-17,21H,3-12H2,1-2H3
InChIKeyGIJDWVZOABUCHC-UHFFFAOYSA-N
XLogP2.64
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884834) is 1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CN1C(=O)N(CC2CCC(F)CC2)C2CCC(S(=O)(=O)NC3(C)CC3)CC21.
What is the InChIKey of 1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is GIJDWVZOABUCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN3O3S/c1-19(9-10-19)21-27(25,26)15-7-8-16-17(11-15)22(2)18(24)23(16)12-13-3-5-14(20)6-4-13/h13-17,21H,3-12H2,1-2H3.
What are the key properties of 1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 401.55 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).