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

C21H35N3O4S — CID 162492035

IUPAC1-[(4-acetylcyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC(=O)C1CCC(CN2C(=O)N(C)C3CC(S(=O)(=O)NC4(C)CC4)CCC32)CC1
InChIInChI=1S/C21H35N3O4S/c1-14(25)16-6-4-15(5-7-16)13-24-18-9-8-17(12-19(18)23(3)20(24)26)29(27,28)22-21(2)10-11-21/h15-19,22H,4-13H2,1-3H3
InChIKeyYDUQODJXLXNXRY-UHFFFAOYSA-N
MW425.60 g/mol
LogP2.51
Rot. Bonds6

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

1-[(4-acetylcyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 162492035) has the molecular formula C21H35N3O4S and a molecular weight of 425.60 g/mol. Its IUPAC name is 1-[(4-acetylcyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-[(4-acetylcyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID162492035
Molecular FormulaC21H35N3O4S
Molecular Weight425.60 g/mol
Exact Mass425.23
IUPAC Name1-[(4-acetylcyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC(=O)C1CCC(CN2C(=O)N(C)C3CC(S(=O)(=O)NC4(C)CC4)CCC32)CC1
InChIInChI=1S/C21H35N3O4S/c1-14(25)16-6-4-15(5-7-16)13-24-18-9-8-17(12-19(18)23(3)20(24)26)29(27,28)22-21(2)10-11-21/h15-19,22H,4-13H2,1-3H3
InChIKeyYDUQODJXLXNXRY-UHFFFAOYSA-N
XLogP2.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 162492035) is 1-[(4-acetylcyclohexyl)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-acetylcyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-[(4-acetylcyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CC(=O)C1CCC(CN2C(=O)N(C)C3CC(S(=O)(=O)NC4(C)CC4)CCC32)CC1.
What is the InChIKey of 1-[(4-acetylcyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is YDUQODJXLXNXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4S/c1-14(25)16-6-4-15(5-7-16)13-24-18-9-8-17(12-19(18)23(3)20(24)26)29(27,28)22-21(2)10-11-21/h15-19,22H,4-13H2,1-3H3.
What are the key properties of 1-[(4-acetylcyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-[(4-acetylcyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 425.60 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetylcyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 162492035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).