[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

C16H15ClN2O6S — CID 7994064

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C16H15ClN2O6S/c1-24-11-4-2-10(3-5-11)19-15(20)9-25-16(21)13-8-12(26(18,22)23)6-7-14(13)17/h2-8H,9H2,1H3,(H,19,20)(H2,18,22,23)
InChIKeyYOHNEADKTUEHNT-UHFFFAOYSA-N
MW398.82 g/mol
LogP1.79
Rot. Bonds6

About [2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 7994064) has the molecular formula C16H15ClN2O6S and a molecular weight of 398.82 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
PubChem CID7994064
Molecular FormulaC16H15ClN2O6S
Molecular Weight398.82 g/mol
Exact Mass398.03
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C16H15ClN2O6S/c1-24-11-4-2-10(3-5-11)19-15(20)9-25-16(21)13-8-12(26(18,22)23)6-7-14(13)17/h2-8H,9H2,1H3,(H,19,20)(H2,18,22,23)
InChIKeyYOHNEADKTUEHNT-UHFFFAOYSA-N
XLogP1.79
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994120
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-methoxybenzoate
CID 2510265
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993772
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate
CID 42985637
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692
[2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993763
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518490
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503248
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
CID 5065869
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502558
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 55316135
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510318

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (CID 7994064) is [2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is COc1ccc(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is YOHNEADKTUEHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O6S/c1-24-11-4-2-10(3-5-11)19-15(20)9-25-16(21)13-8-12(26(18,22)23)6-7-14(13)17/h2-8H,9H2,1H3,(H,19,20)(H2,18,22,23).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 398.82 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 7994064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).