N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine

C21H31N3O3S — CID 25285953

IUPACN-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine
SMILESCOCCS(=O)(=O)c1ncc(CN(C)C2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C21H31N3O3S/c1-23(19-11-7-4-8-12-19)17-20-15-22-21(28(25,26)14-13-27-2)24(20)16-18-9-5-3-6-10-18/h3,5-6,9-10,15,19H,4,7-8,11-14,16-17H2,1-2H3
InChIKeyZVCBSVUBBVHZCX-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.12
Rot. Bonds9

About N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine

N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine (PubChem CID 25285953) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine.

Molecular Properties

Compound NameN-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine
PubChem CID25285953
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC NameN-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine
SMILESCOCCS(=O)(=O)c1ncc(CN(C)C2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C21H31N3O3S/c1-23(19-11-7-4-8-12-19)17-20-15-22-21(28(25,26)14-13-27-2)24(20)16-18-9-5-3-6-10-18/h3,5-6,9-10,15,19H,4,7-8,11-14,16-17H2,1-2H3
InChIKeyZVCBSVUBBVHZCX-UHFFFAOYSA-N
XLogP3.12
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine?
The IUPAC name of N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine (CID 25285953) is N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine.
What is the SMILES notation for N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine?
The canonical SMILES for N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine is COCCS(=O)(=O)c1ncc(CN(C)C2CCCCC2)n1Cc1ccccc1.
What is the InChIKey of N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine?
The InChIKey is ZVCBSVUBBVHZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-23(19-11-7-4-8-12-19)17-20-15-22-21(28(25,26)14-13-27-2)24(20)16-18-9-5-3-6-10-18/h3,5-6,9-10,15,19H,4,7-8,11-14,16-17H2,1-2H3.
What are the key properties of N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine?
N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine has a molecular weight of 405.56 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine is sourced from PubChem (CID 25285953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).