[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate

C17H14Cl3NO5S — CID 34780491

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl3NO5S/c18-12-2-4-13(5-3-12)27(24,25)21-8-7-17(23)26-10-16(22)11-1-6-14(19)15(20)9-11/h1-6,9,21H,7-8,10H2
InChIKeyRYRBMLLPMFZUPS-UHFFFAOYSA-N
MW450.73 g/mol
LogP3.74
Rot. Bonds8

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 34780491) has the molecular formula C17H14Cl3NO5S and a molecular weight of 450.73 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID34780491
Molecular FormulaC17H14Cl3NO5S
Molecular Weight450.73 g/mol
Exact Mass448.97
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl3NO5S/c18-12-2-4-13(5-3-12)27(24,25)21-8-7-17(23)26-10-16(22)11-1-6-14(19)15(20)9-11/h1-6,9,21H,7-8,10H2
InChIKeyRYRBMLLPMFZUPS-UHFFFAOYSA-N
XLogP3.74
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.73
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2467735
[2-(diethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738869
propyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 43020880
(4-chlorophenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate
CID 7725647
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 7909287
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8574767
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 30666166
[2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 4781337
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738856
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 7414322
[2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 8574931
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 32712005

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate (CID 34780491) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate is O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is RYRBMLLPMFZUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3NO5S/c18-12-2-4-13(5-3-12)27(24,25)21-8-7-17(23)26-10-16(22)11-1-6-14(19)15(20)9-11/h1-6,9,21H,7-8,10H2.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 450.73 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 34780491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).