[2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate

C20H32N2O4S — CID 2997781

IUPAC[2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OC2CCCCC2CN(C)C)cc1
InChIInChI=1S/C20H32N2O4S/c1-5-22(6-2)27(24,25)18-13-11-16(12-14-18)20(23)26-19-10-8-7-9-17(19)15-21(3)4/h11-14,17,19H,5-10,15H2,1-4H3
InChIKeyIOABODANLFEQFE-UHFFFAOYSA-N
MW396.55 g/mol
LogP2.99
Rot. Bonds8

About [2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate

[2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 2997781) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate
PubChem CID2997781
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Name[2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OC2CCCCC2CN(C)C)cc1
InChIInChI=1S/C20H32N2O4S/c1-5-22(6-2)27(24,25)18-13-11-16(12-14-18)20(23)26-19-10-8-7-9-17(19)15-21(3)4/h11-14,17,19H,5-10,15H2,1-4H3
InChIKeyIOABODANLFEQFE-UHFFFAOYSA-N
XLogP2.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate (CID 2997781) is [2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OC2CCCCC2CN(C)C)cc1.
What is the InChIKey of [2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is IOABODANLFEQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-5-22(6-2)27(24,25)18-13-11-16(12-14-18)20(23)26-19-10-8-7-9-17(19)15-21(3)4/h11-14,17,19H,5-10,15H2,1-4H3.
What are the key properties of [2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate?
[2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 396.55 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2997781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).