[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

C19H21ClN2O6S — CID 2602596

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21ClN2O6S/c1-13-3-6-15(7-4-13)29(25,26)21-10-9-19(24)28-12-18(23)22-16-11-14(20)5-8-17(16)27-2/h3-8,11,21H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyMJVAMPFUQNYCIG-UHFFFAOYSA-N
MW440.91 g/mol
LogP2.51
Rot. Bonds9

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 2602596) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID2602596
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21ClN2O6S/c1-13-3-6-15(7-4-13)29(25,26)21-10-9-19(24)28-12-18(23)22-16-11-14(20)5-8-17(16)27-2/h3-8,11,21H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyMJVAMPFUQNYCIG-UHFFFAOYSA-N
XLogP2.51
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4256696
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602582
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602437
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602588
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168521
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596364
N-(5-chloro-2-methoxyphenyl)-3-[(3,4-difluorophenyl)sulfonylamino]propanamide
CID 26582388
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627342
N-(5-acetamido-2-methoxyphenyl)-3-[(4-chlorophenyl)sulfonylamino]propanamide
CID 17481718
3-[(4-chlorophenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 17225629
3-[(4-chlorophenyl)sulfonylamino]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 17225707
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800459

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 2602596) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is COc1ccc(Cl)cc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is MJVAMPFUQNYCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-13-3-6-15(7-4-13)29(25,26)21-10-9-19(24)28-12-18(23)22-16-11-14(20)5-8-17(16)27-2/h3-8,11,21H,9-10,12H2,1-2H3,(H,22,23).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 440.91 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2602596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).