ethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate

C21H32N2O6S — CID 55768220

IUPACethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)(C)C)c2)CCCCC1
InChIInChI=1S/C21H32N2O6S/c1-6-29-19(25)21(12-8-7-9-13-21)22-18(24)15-10-11-16(28-5)17(14-15)30(26,27)23-20(2,3)4/h10-11,14,23H,6-9,12-13H2,1-5H3,(H,22,24)
InChIKeyJKQSSWSVUMXGIZ-UHFFFAOYSA-N
MW440.56 g/mol
LogP2.77
Rot. Bonds7

About ethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate

ethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate (PubChem CID 55768220) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is ethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate
PubChem CID55768220
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC Nameethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)(C)C)c2)CCCCC1
InChIInChI=1S/C21H32N2O6S/c1-6-29-19(25)21(12-8-7-9-13-21)22-18(24)15-10-11-16(28-5)17(14-15)30(26,27)23-20(2,3)4/h10-11,14,23H,6-9,12-13H2,1-5H3,(H,22,24)
InChIKeyJKQSSWSVUMXGIZ-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(tert-butylsulfamoyl)-N-cycloheptyl-4-methoxybenzamide
CID 26516485
methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate
CID 55561416
ethyl 1-[[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]cyclohexane-1-carboxylate
CID 55969332
3-(tert-butylsulfamoyl)-4-methoxy-N-pentylbenzamide
CID 35812177
3-(tert-butylsulfamoyl)-4-methoxy-N-[2-(2-methylphenyl)ethyl]benzamide
CID 39731063
N-tert-butyl-2-methoxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 29262539
3-(tert-butylsulfamoyl)-N-(4-carbamoyl-3-methylphenyl)-4-methoxybenzamide
CID 56516978
3-(tert-butylsulfamoyl)-N-[[4-(diethylaminomethyl)phenyl]methyl]-4-methoxybenzamide
CID 31610027
3-(tert-butylsulfamoyl)-N-(3-fluoro-4-methylphenyl)-4-methoxybenzamide
CID 34227801
N-butyl-3-(tert-butylsulfamoyl)-N-ethyl-4-methoxybenzamide
CID 51166061
3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid
CID 45422378
N-tert-butyl-5-[[(2-hydroxybenzoyl)amino]carbamoyl]-2-methoxybenzenesulfonamide
CID 27693844

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate (CID 55768220) is ethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1(NC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)(C)C)c2)CCCCC1.
What is the InChIKey of ethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is JKQSSWSVUMXGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-6-29-19(25)21(12-8-7-9-13-21)22-18(24)15-10-11-16(28-5)17(14-15)30(26,27)23-20(2,3)4/h10-11,14,23H,6-9,12-13H2,1-5H3,(H,22,24).
What are the key properties of ethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate?
ethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 440.56 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(tert-butylsulfamoyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 55768220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).