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

C18H30FN3O3S — CID 140884856

IUPAC1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide
SMILESCC1(NS(=O)(=O)C2CCC3C(C2)NC(=O)N3CC2CCC(F)CC2)CC1
InChIInChI=1S/C18H30FN3O3S/c1-18(8-9-18)21-26(24,25)14-6-7-16-15(10-14)20-17(23)22(16)11-12-2-4-13(19)5-3-12/h12-16,21H,2-11H2,1H3,(H,20,23)
InChIKeyNETWWQUSGMAFTG-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.30
Rot. Bonds5

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

1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide (PubChem CID 140884856) has the molecular formula C18H30FN3O3S and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide
PubChem CID140884856
Molecular FormulaC18H30FN3O3S
Molecular Weight387.52 g/mol
Exact Mass387.20
IUPAC Name1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide
SMILESCC1(NS(=O)(=O)C2CCC3C(C2)NC(=O)N3CC2CCC(F)CC2)CC1
InChIInChI=1S/C18H30FN3O3S/c1-18(8-9-18)21-26(24,25)14-6-7-16-15(10-14)20-17(23)22(16)11-12-2-4-13(19)5-3-12/h12-16,21H,2-11H2,1H3,(H,20,23)
InChIKeyNETWWQUSGMAFTG-UHFFFAOYSA-N
XLogP2.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide (CID 140884856) is 1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide is CC1(NS(=O)(=O)C2CCC3C(C2)NC(=O)N3CC2CCC(F)CC2)CC1.
What is the InChIKey of 1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide?
The InChIKey is NETWWQUSGMAFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O3S/c1-18(8-9-18)21-26(24,25)14-6-7-16-15(10-14)20-17(23)22(16)11-12-2-4-13(19)5-3-12/h12-16,21H,2-11H2,1H3,(H,20,23).
What are the key properties of 1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide?
1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide has a molecular weight of 387.52 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorocyclohexyl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 140884856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).