[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

C19H20ClNO8S — CID 27738707

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)OC)c2)c1
InChIInChI=1S/C19H20ClNO8S/c1-21(28-4)30(24,25)18-9-12(5-7-15(18)20)19(23)29-11-16(22)14-10-13(26-2)6-8-17(14)27-3/h5-10H,11H2,1-4H3
InChIKeyOQNBQKCDANDDMY-UHFFFAOYSA-N
MW457.89 g/mol
LogP2.58
Rot. Bonds9

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 27738707) has the molecular formula C19H20ClNO8S and a molecular weight of 457.89 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID27738707
Molecular FormulaC19H20ClNO8S
Molecular Weight457.89 g/mol
Exact Mass457.06
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)OC)c2)c1
InChIInChI=1S/C19H20ClNO8S/c1-21(28-4)30(24,25)18-9-12(5-7-15(18)20)19(23)29-11-16(22)14-10-13(26-2)6-8-17(14)27-3/h5-10H,11H2,1-4H3
InChIKeyOQNBQKCDANDDMY-UHFFFAOYSA-N
XLogP2.58
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 30788136
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42990518
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738377
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864763
[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738423
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 55391757
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631224
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-chlorobenzoate
CID 2096696
2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722281
(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192150
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722413
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7628154

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 27738707) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is COc1ccc(OC)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)OC)c2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is OQNBQKCDANDDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO8S/c1-21(28-4)30(24,25)18-9-12(5-7-15(18)20)19(23)29-11-16(22)14-10-13(26-2)6-8-17(14)27-3/h5-10H,11H2,1-4H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 457.89 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 27738707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).