methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate

C19H23NO6S — CID 92646898

IUPACmethyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C19H23NO6S/c1-13(16-9-10-17(24-2)18(11-16)25-3)20-27(22,23)12-14-5-7-15(8-6-14)19(21)26-4/h5-11,13,20H,12H2,1-4H3/t13-/m1/s1
InChIKeyKJILOBHFLIIXIM-CYBMUJFWSA-N
MW393.46 g/mol
LogP2.67
Rot. Bonds8

About methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate

methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate (PubChem CID 92646898) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate
PubChem CID92646898
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Namemethyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C19H23NO6S/c1-13(16-9-10-17(24-2)18(11-16)25-3)20-27(22,23)12-14-5-7-15(8-6-14)19(21)26-4/h5-11,13,20H,12H2,1-4H3/t13-/m1/s1
InChIKeyKJILOBHFLIIXIM-CYBMUJFWSA-N
XLogP2.67
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
CID 28633793
methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate
CID 46771538
methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate
CID 93486713
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate
CID 115754806
methyl 4-[[(1R)-1-phenylpropyl]sulfamoylmethyl]benzoate
CID 92646992
1-(2,4-dichlorophenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]methanesulfonamide
CID 92672393
methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316
methyl 4-[(2,5-dimethoxyphenyl)sulfamoylmethyl]benzoate
CID 28632724
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
methyl 3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoylamino]-4-methoxybenzoate
CID 97452026
N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide
CID 110314905
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 22201245

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate (CID 92646898) is methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate?
The InChIKey is KJILOBHFLIIXIM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-13(16-9-10-17(24-2)18(11-16)25-3)20-27(22,23)12-14-5-7-15(8-6-14)19(21)26-4/h5-11,13,20H,12H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate?
methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate has a molecular weight of 393.46 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 92646898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).