[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate

C18H18ClNO6S — CID 2646201

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO6S/c1-25-15-6-4-14(5-7-15)20-17(21)12-26-18(22)10-11-27(23,24)16-8-2-13(19)3-9-16/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyPNLOQGNGSIWESB-UHFFFAOYSA-N
MW411.86 g/mol
LogP2.69
Rot. Bonds8

About [2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate

[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 2646201) has the molecular formula C18H18ClNO6S and a molecular weight of 411.86 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID2646201
Molecular FormulaC18H18ClNO6S
Molecular Weight411.86 g/mol
Exact Mass411.05
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO6S/c1-25-15-6-4-14(5-7-15)20-17(21)12-26-18(22)10-11-27(23,24)16-8-2-13(19)3-9-16/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyPNLOQGNGSIWESB-UHFFFAOYSA-N
XLogP2.69
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 17260548
2-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)acetamide
CID 27449078
(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
CID 9067779
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2355618
2-[2-(4-chlorophenyl)sulfonylethyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 17496506
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874156
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
CID 17260665
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(4-methoxyphenyl)sulfonylpropanoate
CID 19646576
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55380350
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
CID 17257762
[2-(4-methoxyanilino)-2-oxoethyl] propanoate
CID 7851370
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2104436

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate (CID 2646201) is [2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate is COc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is PNLOQGNGSIWESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO6S/c1-25-15-6-4-14(5-7-15)20-17(21)12-26-18(22)10-11-27(23,24)16-8-2-13(19)3-9-16/h2-9H,10-12H2,1H3,(H,20,21).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 411.86 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 2646201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).