[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

C20H30N2O5S — CID 2557433

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)cc1
InChIInChI=1S/C20H30N2O5S/c1-4-22(5-2)28(25,26)17-12-10-16(11-13-17)20(24)27-14-19(23)21-18-9-7-6-8-15(18)3/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,23)/t15-,18-/m1/s1
InChIKeyVVJOTYQHKDFAQX-CRAIPNDOSA-N
MW410.54 g/mol
LogP2.57
Rot. Bonds8

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 2557433) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID2557433
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)cc1
InChIInChI=1S/C20H30N2O5S/c1-4-22(5-2)28(25,26)17-12-10-16(11-13-17)20(24)27-14-19(23)21-18-9-7-6-8-15(18)3/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,23)/t15-,18-/m1/s1
InChIKeyVVJOTYQHKDFAQX-CRAIPNDOSA-N
XLogP2.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505771
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 6600800
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670542
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 11917240
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609097
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2441435
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7119219
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 97092252
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133536
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505899

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (CID 2557433) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)cc1.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is VVJOTYQHKDFAQX-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-4-22(5-2)28(25,26)17-12-10-16(11-13-17)20(24)27-14-19(23)21-18-9-7-6-8-15(18)3/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,23)/t15-,18-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 410.54 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2557433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).