ethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate

C17H20ClNO5S — CID 89298425

IUPACethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate
SMILESC=C[C@@H]1C[C@]1(CC)C(=O)NS(=O)(=O)c1cc(C(=O)OCC)ccc1Cl
InChIInChI=1S/C17H20ClNO5S/c1-4-12-10-17(12,5-2)16(21)19-25(22,23)14-9-11(7-8-13(14)18)15(20)24-6-3/h4,7-9,12H,1,5-6,10H2,2-3H3,(H,19,21)/t12-,17+/m1/s1
InChIKeyLLVRMBZEOBEFRG-PXAZEXFGSA-N
MW385.87 g/mol
LogP2.92
Rot. Bonds7

About ethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate

ethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate (PubChem CID 89298425) has the molecular formula C17H20ClNO5S and a molecular weight of 385.87 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate
PubChem CID89298425
Molecular FormulaC17H20ClNO5S
Molecular Weight385.87 g/mol
Exact Mass385.08
IUPAC Nameethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate
SMILESC=C[C@@H]1C[C@]1(CC)C(=O)NS(=O)(=O)c1cc(C(=O)OCC)ccc1Cl
InChIInChI=1S/C17H20ClNO5S/c1-4-12-10-17(12,5-2)16(21)19-25(22,23)14-9-11(7-8-13(14)18)15(20)24-6-3/h4,7-9,12H,1,5-6,10H2,2-3H3,(H,19,21)/t12-,17+/m1/s1
InChIKeyLLVRMBZEOBEFRG-PXAZEXFGSA-N
XLogP2.92
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-ethenyl-1-ethyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide
CID 89298427
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
2-chloroprop-2-enyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 27027293
ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate
CID 59665702
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957
(2-methylphenyl)methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672240
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331722
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672225
(2-chlorophenyl)methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672183
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823612

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate (CID 89298425) is ethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate is C=C[C@@H]1C[C@]1(CC)C(=O)NS(=O)(=O)c1cc(C(=O)OCC)ccc1Cl.
What is the InChIKey of ethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate?
The InChIKey is LLVRMBZEOBEFRG-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H20ClNO5S/c1-4-12-10-17(12,5-2)16(21)19-25(22,23)14-9-11(7-8-13(14)18)15(20)24-6-3/h4,7-9,12H,1,5-6,10H2,2-3H3,(H,19,21)/t12-,17+/m1/s1.
What are the key properties of ethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate?
ethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate has a molecular weight of 385.87 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate is sourced from PubChem (CID 89298425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).