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

C20H33N3O4S — CID 140884765

IUPAC1-methyl-3-(3-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC1CCCC(C(=O)N2C(=O)N(C)C3CCC(S(=O)(=O)NC4(C)CC4)CC32)C1
InChIInChI=1S/C20H33N3O4S/c1-13-5-4-6-14(11-13)18(24)23-17-12-15(7-8-16(17)22(3)19(23)25)28(26,27)21-20(2)9-10-20/h13-17,21H,4-12H2,1-3H3
InChIKeyCSTLPOYAYOCDQK-UHFFFAOYSA-N
MW411.57 g/mol
LogP2.47
Rot. Bonds4

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

1-methyl-3-(3-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884765) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-methyl-3-(3-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-methyl-3-(3-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884765
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Name1-methyl-3-(3-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC1CCCC(C(=O)N2C(=O)N(C)C3CCC(S(=O)(=O)NC4(C)CC4)CC32)C1
InChIInChI=1S/C20H33N3O4S/c1-13-5-4-6-14(11-13)18(24)23-17-12-15(7-8-16(17)22(3)19(23)25)28(26,27)21-20(2)9-10-20/h13-17,21H,4-12H2,1-3H3
InChIKeyCSTLPOYAYOCDQK-UHFFFAOYSA-N
XLogP2.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-methyl-3-(3-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884765) is 1-methyl-3-(3-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-methyl-3-(3-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-methyl-3-(3-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CC1CCCC(C(=O)N2C(=O)N(C)C3CCC(S(=O)(=O)NC4(C)CC4)CC32)C1.
What is the InChIKey of 1-methyl-3-(3-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is CSTLPOYAYOCDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-13-5-4-6-14(11-13)18(24)23-17-12-15(7-8-16(17)22(3)19(23)25)28(26,27)21-20(2)9-10-20/h13-17,21H,4-12H2,1-3H3.
What are the key properties of 1-methyl-3-(3-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-methyl-3-(3-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 411.57 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).