methyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate

C24H27NO6S — CID 59665886

IUPACmethyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate
SMILESC=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1cc(C(CC(=O)OC)c2ccccc2)ccc1OC
InChIInChI=1S/C24H27NO6S/c1-5-18-15-24(18,2)23(27)25-32(28,29)21-13-17(11-12-20(21)30-3)19(14-22(26)31-4)16-9-7-6-8-10-16/h5-13,18-19H,1,14-15H2,2-4H3,(H,25,27)/t18-,19?,24+/m1/s1
InChIKeyVTZCLIOWHHKWEB-IIUALNLXSA-N
MW457.55 g/mol
LogP3.41
Rot. Bonds9

About methyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate

methyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate (PubChem CID 59665886) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate
PubChem CID59665886
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Namemethyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate
SMILESC=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1cc(C(CC(=O)OC)c2ccccc2)ccc1OC
InChIInChI=1S/C24H27NO6S/c1-5-18-15-24(18,2)23(27)25-32(28,29)21-13-17(11-12-20(21)30-3)19(14-22(26)31-4)16-9-7-6-8-10-16/h5-13,18-19H,1,14-15H2,2-4H3,(H,25,27)/t18-,19?,24+/m1/s1
InChIKeyVTZCLIOWHHKWEB-IIUALNLXSA-N
XLogP3.41
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate?
The IUPAC name of methyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate (CID 59665886) is methyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate is C=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1cc(C(CC(=O)OC)c2ccccc2)ccc1OC.
What is the InChIKey of methyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate?
The InChIKey is VTZCLIOWHHKWEB-IIUALNLXSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-5-18-15-24(18,2)23(27)25-32(28,29)21-13-17(11-12-20(21)30-3)19(14-22(26)31-4)16-9-7-6-8-10-16/h5-13,18-19H,1,14-15H2,2-4H3,(H,25,27)/t18-,19?,24+/m1/s1.
What are the key properties of methyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate?
methyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate has a molecular weight of 457.55 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-4-methoxyphenyl]-3-phenylpropanoate is sourced from PubChem (CID 59665886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).