N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide

C27H38N2O5S — CID 20970523

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1OC
InChIInChI=1S/C27H38N2O5S/c1-18-14-19(2)26(20(3)15-18)35(31,32)29-17-22-6-9-23(10-7-22)27(30)28-13-12-21-8-11-24(33-4)25(16-21)34-5/h8,11,14-16,22-23,29H,6-7,9-10,12-13,17H2,1-5H3,(H,28,30)
InChIKeyJMQLUHZCGBMLMS-UHFFFAOYSA-N
MW502.68 g/mol
LogP4.07
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (PubChem CID 20970523) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
PubChem CID20970523
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1OC
InChIInChI=1S/C27H38N2O5S/c1-18-14-19(2)26(20(3)15-18)35(31,32)29-17-22-6-9-23(10-7-22)27(30)28-13-12-21-8-11-24(33-4)25(16-21)34-5/h8,11,14-16,22-23,29H,6-7,9-10,12-13,17H2,1-5H3,(H,28,30)
InChIKeyJMQLUHZCGBMLMS-UHFFFAOYSA-N
XLogP4.07
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-(3-ethoxypropyl)-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 5323478
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111589282
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 94143746
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145625
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 108573631
3-amino-N-[2-(3-methoxy-4-methylphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119788200
(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide
CID 125447240
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-(4-methylphenyl)piperidine-1,4-dicarboxamide
CID 3571668
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 3243049
1-(diethylsulfamoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 20967816
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 3901143

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (CID 20970523) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is COc1ccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The InChIKey is JMQLUHZCGBMLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-18-14-19(2)26(20(3)15-18)35(31,32)29-17-22-6-9-23(10-7-22)27(30)28-13-12-21-8-11-24(33-4)25(16-21)34-5/h8,11,14-16,22-23,29H,6-7,9-10,12-13,17H2,1-5H3,(H,28,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide has a molecular weight of 502.68 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20970523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).