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

C19H31N3O4S — CID 140884687

IUPAC3-(cyclohexanecarbonyl)-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(C(=O)C2CCCCC2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C19H31N3O4S/c1-19(10-11-19)20-27(25,26)14-8-9-15-16(12-14)22(18(24)21(15)2)17(23)13-6-4-3-5-7-13/h13-16,20H,3-12H2,1-2H3
InChIKeyOHPWSIJFTRZAHL-UHFFFAOYSA-N
MW397.54 g/mol
LogP2.22
Rot. Bonds4

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

3-(cyclohexanecarbonyl)-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884687) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-(cyclohexanecarbonyl)-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-(cyclohexanecarbonyl)-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884687
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name3-(cyclohexanecarbonyl)-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(C(=O)C2CCCCC2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C19H31N3O4S/c1-19(10-11-19)20-27(25,26)14-8-9-15-16(12-14)22(18(24)21(15)2)17(23)13-6-4-3-5-7-13/h13-16,20H,3-12H2,1-2H3
InChIKeyOHPWSIJFTRZAHL-UHFFFAOYSA-N
XLogP2.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonyl)-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 3-(cyclohexanecarbonyl)-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884687) is 3-(cyclohexanecarbonyl)-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-(cyclohexanecarbonyl)-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 3-(cyclohexanecarbonyl)-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CN1C(=O)N(C(=O)C2CCCCC2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21.
What is the InChIKey of 3-(cyclohexanecarbonyl)-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is OHPWSIJFTRZAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-19(10-11-19)20-27(25,26)14-8-9-15-16(12-14)22(18(24)21(15)2)17(23)13-6-4-3-5-7-13/h13-16,20H,3-12H2,1-2H3.
What are the key properties of 3-(cyclohexanecarbonyl)-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
3-(cyclohexanecarbonyl)-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 397.54 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonyl)-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).