[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

C17H22N2O5S — CID 8566902

IUPAC[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCNS(=O)(=O)c1cc(NC(=O)COC(=O)[C@H]2CC=CCC2)ccc1C
InChIInChI=1S/C17H22N2O5S/c1-12-8-9-14(10-15(12)25(22,23)18-2)19-16(20)11-24-17(21)13-6-4-3-5-7-13/h3-4,8-10,13,18H,5-7,11H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyMRBIRTLXJGQKOS-ZDUSSCGKSA-N
MW366.44 g/mol
LogP1.74
Rot. Bonds6

About [2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 8566902) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is [2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID8566902
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCNS(=O)(=O)c1cc(NC(=O)COC(=O)[C@H]2CC=CCC2)ccc1C
InChIInChI=1S/C17H22N2O5S/c1-12-8-9-14(10-15(12)25(22,23)18-2)19-16(20)11-24-17(21)13-6-4-3-5-7-13/h3-4,8-10,13,18H,5-7,11H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyMRBIRTLXJGQKOS-ZDUSSCGKSA-N
XLogP1.74
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932696
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932624
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] 4-oxopentanoate
CID 9199194
[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932619
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932109
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932591
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932098
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate
CID 9016360
[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7948972
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949074
N-[4-methyl-3-(methylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 78788592
methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate
CID 7932212

Frequently Asked Questions

What is the IUPAC name of [2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (CID 8566902) is [2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is CNS(=O)(=O)c1cc(NC(=O)COC(=O)[C@H]2CC=CCC2)ccc1C.
What is the InChIKey of [2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is MRBIRTLXJGQKOS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-12-8-9-14(10-15(12)25(22,23)18-2)19-16(20)11-24-17(21)13-6-4-3-5-7-13/h3-4,8-10,13,18H,5-7,11H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of [2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 8566902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).