[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate

C21H32N2O6S — CID 55321626

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC2CCCCC2C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H32N2O6S/c1-14-8-6-7-9-16(14)22-19(24)13-29-20(25)15-10-11-17(28-5)18(12-15)30(26,27)23-21(2,3)4/h10-12,14,16,23H,6-9,13H2,1-5H3,(H,22,24)
InChIKeySIWIAEWCXHFFKN-UHFFFAOYSA-N
MW440.56 g/mol
LogP2.62
Rot. Bonds7

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate (PubChem CID 55321626) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
PubChem CID55321626
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC2CCCCC2C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H32N2O6S/c1-14-8-6-7-9-16(14)22-19(24)13-29-20(25)15-10-11-17(28-5)18(12-15)30(26,27)23-21(2,3)4/h10-12,14,16,23H,6-9,13H2,1-5H3,(H,22,24)
InChIKeySIWIAEWCXHFFKN-UHFFFAOYSA-N
XLogP2.62
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991607
cyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate
CID 46607885
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 42966109
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194526
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609097
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670542
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2431386
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 5149215
(2-oxo-2-propan-2-yloxyethyl) 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46544375
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520243
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605789
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 11908007

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate (CID 55321626) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)NC2CCCCC2C)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The InChIKey is SIWIAEWCXHFFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-14-8-6-7-9-16(14)22-19(24)13-29-20(25)15-10-11-17(28-5)18(12-15)30(26,27)23-21(2,3)4/h10-12,14,16,23H,6-9,13H2,1-5H3,(H,22,24).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate has a molecular weight of 440.56 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 55321626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).