2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine

C14H19N3O2S — CID 64775073

IUPAC2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine
SMILESCC1CCC(S(=O)(=O)c2nc3ccc(N)cc3[nH]2)CC1
InChIInChI=1S/C14H19N3O2S/c1-9-2-5-11(6-3-9)20(18,19)14-16-12-7-4-10(15)8-13(12)17-14/h4,7-9,11H,2-3,5-6,15H2,1H3,(H,16,17)
InChIKeyLFMNNHLIQJDSDR-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.50
Rot. Bonds2

About 2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine

2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine (PubChem CID 64775073) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine
PubChem CID64775073
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine
SMILESCC1CCC(S(=O)(=O)c2nc3ccc(N)cc3[nH]2)CC1
InChIInChI=1S/C14H19N3O2S/c1-9-2-5-11(6-3-9)20(18,19)14-16-12-7-4-10(15)8-13(12)17-14/h4,7-9,11H,2-3,5-6,15H2,1H3,(H,16,17)
InChIKeyLFMNNHLIQJDSDR-UHFFFAOYSA-N
XLogP2.50
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine?
The IUPAC name of 2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine (CID 64775073) is 2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine is CC1CCC(S(=O)(=O)c2nc3ccc(N)cc3[nH]2)CC1.
What is the InChIKey of 2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine?
The InChIKey is LFMNNHLIQJDSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-9-2-5-11(6-3-9)20(18,19)14-16-12-7-4-10(15)8-13(12)17-14/h4,7-9,11H,2-3,5-6,15H2,1H3,(H,16,17).
What are the key properties of 2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine?
2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine has a molecular weight of 293.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine is sourced from PubChem (CID 64775073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).