[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate

C23H34N2O5S — CID 97092252

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1
InChIInChI=1S/C23H34N2O5S/c1-17-9-6-7-14-21(17)24-22(26)16-30-23(27)18-10-8-13-20(15-18)31(28,29)25(2)19-11-4-3-5-12-19/h8,10,13,15,17,19,21H,3-7,9,11-12,14,16H2,1-2H3,(H,24,26)/t17-,21+/m0/s1
InChIKeyLWYFEVKMCQDWMO-LAUBAEHRSA-N
MW450.60 g/mol
LogP3.49
Rot. Bonds7

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate (PubChem CID 97092252) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
PubChem CID97092252
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1
InChIInChI=1S/C23H34N2O5S/c1-17-9-6-7-14-21(17)24-22(26)16-30-23(27)18-10-8-13-20(15-18)31(28,29)25(2)19-11-4-3-5-12-19/h8,10,13,15,17,19,21H,3-7,9,11-12,14,16H2,1-2H3,(H,24,26)/t17-,21+/m0/s1
InChIKeyLWYFEVKMCQDWMO-LAUBAEHRSA-N
XLogP3.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505771
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 11919612
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605789
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528897
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699389
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2366412
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 98418866
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557433
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 7042915

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate (CID 97092252) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate?
The InChIKey is LWYFEVKMCQDWMO-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-17-9-6-7-14-21(17)24-22(26)16-30-23(27)18-10-8-13-20(15-18)31(28,29)25(2)19-11-4-3-5-12-19/h8,10,13,15,17,19,21H,3-7,9,11-12,14,16H2,1-2H3,(H,24,26)/t17-,21+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate has a molecular weight of 450.60 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 97092252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).