methyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate

C14H17NO4S — CID 124505936

IUPACmethyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N[C@@H]2CC=CCC2)cc1
InChIInChI=1S/C14H17NO4S/c1-19-14(16)11-7-9-13(10-8-11)20(17,18)15-12-5-3-2-4-6-12/h2-3,7-10,12,15H,4-6H2,1H3/t12-/m1/s1
InChIKeyXUTHELYPTJJZTH-GFCCVEGCSA-N
MW295.36 g/mol
LogP1.86
Rot. Bonds4

About methyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate

methyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate (PubChem CID 124505936) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate
PubChem CID124505936
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N[C@@H]2CC=CCC2)cc1
InChIInChI=1S/C14H17NO4S/c1-19-14(16)11-7-9-13(10-8-11)20(17,18)15-12-5-3-2-4-6-12/h2-3,7-10,12,15H,4-6H2,1H3/t12-/m1/s1
InChIKeyXUTHELYPTJJZTH-GFCCVEGCSA-N
XLogP1.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate
CID 119967795
methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylsulfamoyl)benzoate
CID 47065116
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
methyl 4-(dicyclopropylmethylsulfamoyl)benzoate
CID 31847332
sodium 4-(cyclohexylsulfamoyl)benzoate
CID 122705986
N-cyclopropyl-4-(2-methylpropanoyl)benzenesulfonamide
CID 82164865
methyl 4-[[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]amino]benzoate
CID 45374668
4-amino-3-chloro-N-cyclohex-3-en-1-ylbenzenesulfonamide
CID 115330193
2-[4-[[(4Z)-cyclooct-4-en-1-yl]sulfamoyl]phenoxy]acetic acid
CID 166258390
methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate
CID 122276607
methyl 4-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 120723104
4-(4-acetylphenyl)-N-cyclopentylbenzenesulfonamide
CID 110454111

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate (CID 124505936) is methyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N[C@@H]2CC=CCC2)cc1.
What is the InChIKey of methyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate?
The InChIKey is XUTHELYPTJJZTH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-14(16)11-7-9-13(10-8-11)20(17,18)15-12-5-3-2-4-6-12/h2-3,7-10,12,15H,4-6H2,1H3/t12-/m1/s1.
What are the key properties of methyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate?
methyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate has a molecular weight of 295.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate is sourced from PubChem (CID 124505936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).