[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C17H24N2O5S — CID 2605789

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C17H24N2O5S/c1-12-6-3-4-9-15(12)19-16(20)11-24-17(21)13-7-5-8-14(10-13)25(22,23)18-2/h5,7-8,10,12,15,18H,3-4,6,9,11H2,1-2H3,(H,19,20)/t12-,15-/m0/s1
InChIKeyYFYMKBYFHSYGKT-WFASDCNBSA-N
MW368.46 g/mol
LogP1.45
Rot. Bonds6

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2605789) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2605789
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C17H24N2O5S/c1-12-6-3-4-9-15(12)19-16(20)11-24-17(21)13-7-5-8-14(10-13)25(22,23)18-2/h5,7-8,10,12,15,18H,3-4,6,9,11H2,1-2H3,(H,19,20)/t12-,15-/m0/s1
InChIKeyYFYMKBYFHSYGKT-WFASDCNBSA-N
XLogP1.45
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2366412
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609097
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505771
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 97092252
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[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-methylsulfonylbenzoate
CID 2528897
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2553434
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 7042915
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 11919612

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 2605789) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is YFYMKBYFHSYGKT-WFASDCNBSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-12-6-3-4-9-15(12)19-16(20)11-24-17(21)13-7-5-8-14(10-13)25(22,23)18-2/h5,7-8,10,12,15,18H,3-4,6,9,11H2,1-2H3,(H,19,20)/t12-,15-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 368.46 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2605789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).