[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate

C19H21NO7S — CID 7909287

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESCOc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C19H21NO7S/c1-25-17-9-8-14(12-18(17)26-2)16(21)13-27-19(22)10-11-20-28(23,24)15-6-4-3-5-7-15/h3-9,12,20H,10-11,13H2,1-2H3
InChIKeyAMXYYNWKBIPXPG-UHFFFAOYSA-N
MW407.44 g/mol
LogP1.80
Rot. Bonds10

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 7909287) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
PubChem CID7909287
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESCOc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C19H21NO7S/c1-25-17-9-8-14(12-18(17)26-2)16(21)13-27-19(22)10-11-20-28(23,24)15-6-4-3-5-7-15/h3-9,12,20H,10-11,13H2,1-2H3
InChIKeyAMXYYNWKBIPXPG-UHFFFAOYSA-N
XLogP1.80
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 7909281
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8574767
(5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7909301
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602588
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 34780491
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 4316218
phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978357
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
CID 4831684
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 7978211
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602582
methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate
CID 43665935
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(benzenesulfonamido)propanoate
CID 7913064

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (CID 7909287) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is COc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is AMXYYNWKBIPXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-25-17-9-8-14(12-18(17)26-2)16(21)13-27-19(22)10-11-20-28(23,24)15-6-4-3-5-7-15/h3-9,12,20H,10-11,13H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate has a molecular weight of 407.44 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 7909287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).