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

C23H21ClN2O6S — CID 42967797

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O6S/c1-15-7-12-21(31-2)20(13-15)25-22(27)14-32-23(28)18-5-3-4-6-19(18)26-33(29,30)17-10-8-16(24)9-11-17/h3-13,26H,14H2,1-2H3,(H,25,27)
InChIKeyMKDZUBWQFFNQAY-UHFFFAOYSA-N
MW488.95 g/mol
LogP4.25
Rot. Bonds8

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

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate (PubChem CID 42967797) has the molecular formula C23H21ClN2O6S and a molecular weight of 488.95 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
PubChem CID42967797
Molecular FormulaC23H21ClN2O6S
Molecular Weight488.95 g/mol
Exact Mass488.08
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O6S/c1-15-7-12-21(31-2)20(13-15)25-22(27)14-32-23(28)18-5-3-4-6-19(18)26-33(29,30)17-10-8-16(24)9-11-17/h3-13,26H,14H2,1-2H3,(H,25,27)
InChIKeyMKDZUBWQFFNQAY-UHFFFAOYSA-N
XLogP4.25
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate
CID 2351121
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715006
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 2637800
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 2508682
ethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzoate
CID 26969690
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 16521702
2-(4-chlorophenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 25392753
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624069
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4256696
[2-(2-methoxyanilino)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 2569608
[2-(2-methylsulfonylanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8738370
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602596

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate (CID 42967797) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate is COc1ccc(C)cc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate?
The InChIKey is MKDZUBWQFFNQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O6S/c1-15-7-12-21(31-2)20(13-15)25-22(27)14-32-23(28)18-5-3-4-6-19(18)26-33(29,30)17-10-8-16(24)9-11-17/h3-13,26H,14H2,1-2H3,(H,25,27).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate has a molecular weight of 488.95 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 42967797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).