[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate

C23H20BrClN2O6S — CID 2351121

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H20BrClN2O6S/c1-14-11-20(21(32-2)12-18(14)25)26-22(28)13-33-23(29)17-5-3-4-6-19(17)27-34(30,31)16-9-7-15(24)8-10-16/h3-12,27H,13H2,1-2H3,(H,26,28)
InChIKeyNFZRNFAUCYIGCU-UHFFFAOYSA-N
MW567.85 g/mol
LogP5.02
Rot. Bonds8

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate (PubChem CID 2351121) has the molecular formula C23H20BrClN2O6S and a molecular weight of 567.85 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate
PubChem CID2351121
Molecular FormulaC23H20BrClN2O6S
Molecular Weight567.85 g/mol
Exact Mass565.99
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H20BrClN2O6S/c1-14-11-20(21(32-2)12-18(14)25)26-22(28)13-33-23(29)17-5-3-4-6-19(17)27-34(30,31)16-9-7-15(24)8-10-16/h3-12,27H,13H2,1-2H3,(H,26,28)
InChIKeyNFZRNFAUCYIGCU-UHFFFAOYSA-N
XLogP5.02
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.85
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 42967797
4-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)benzenesulfonamide
CID 60641377
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619519
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801501
[2-(2-methoxyanilino)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 2569608
ethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzoate
CID 26969690
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate
CID 42984985
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854133
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2344672
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777195
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 2637800
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30558416

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate (CID 2351121) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate?
The InChIKey is NFZRNFAUCYIGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN2O6S/c1-14-11-20(21(32-2)12-18(14)25)26-22(28)13-33-23(29)17-5-3-4-6-19(17)27-34(30,31)16-9-7-15(24)8-10-16/h3-12,27H,13H2,1-2H3,(H,26,28).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate has a molecular weight of 567.85 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2351121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).