ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate

C23H25NO6S — CID 59665702

IUPACethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate
SMILESC=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1cccc(COc2cccc(C(=O)OCC)c2)c1
InChIInChI=1S/C23H25NO6S/c1-4-18-14-23(18,3)22(26)24-31(27,28)20-11-6-8-16(12-20)15-30-19-10-7-9-17(13-19)21(25)29-5-2/h4,6-13,18H,1,5,14-15H2,2-3H3,(H,24,26)/t18-,23+/m1/s1
InChIKeyHTANBLDIKVCNJK-JPYJTQIMSA-N
MW443.52 g/mol
LogP3.46
Rot. Bonds9

About ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate

ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate (PubChem CID 59665702) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate
PubChem CID59665702
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Nameethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate
SMILESC=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1cccc(COc2cccc(C(=O)OCC)c2)c1
InChIInChI=1S/C23H25NO6S/c1-4-18-14-23(18,3)22(26)24-31(27,28)20-11-6-8-16(12-20)15-30-19-10-7-9-17(13-19)21(25)29-5-2/h4,6-13,18H,1,5,14-15H2,2-3H3,(H,24,26)/t18-,23+/m1/s1
InChIKeyHTANBLDIKVCNJK-JPYJTQIMSA-N
XLogP3.46
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate with MolForge

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Related Compounds

cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide
CID 59009647
ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate
CID 89292140
ethyl 4-[(3-acetylphenoxy)methyl]benzoate
CID 925874
(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 59665697
ethyl 4-chloro-3-[[(1S,2S)-2-ethenyl-1-ethylcyclopropanecarbonyl]sulfamoyl]benzoate
CID 89298425
ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate
CID 91863706
(3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 59665827
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid
CID 45396817
cis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide
CID 59665765

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate?
The IUPAC name of ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate (CID 59665702) is ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate.
What is the SMILES notation for ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate?
The canonical SMILES for ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate is C=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1cccc(COc2cccc(C(=O)OCC)c2)c1.
What is the InChIKey of ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate?
The InChIKey is HTANBLDIKVCNJK-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-4-18-14-23(18,3)22(26)24-31(27,28)20-11-6-8-16(12-20)15-30-19-10-7-9-17(13-19)21(25)29-5-2/h4,6-13,18H,1,5,14-15H2,2-3H3,(H,24,26)/t18-,23+/m1/s1.
What are the key properties of ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate?
ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate has a molecular weight of 443.52 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate is sourced from PubChem (CID 59665702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).