[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate

C16H13Cl3N2O5S — CID 35986124

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H13Cl3N2O5S/c17-10-1-3-11(4-2-10)21-15(22)9-26-16(23)8-20-27(24,25)12-5-6-13(18)14(19)7-12/h1-7,20H,8-9H2,(H,21,22)
InChIKeyTWZBBUVVJFGOIH-UHFFFAOYSA-N
MW451.72 g/mol
LogP3.11
Rot. Bonds7

About [2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate

[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate (PubChem CID 35986124) has the molecular formula C16H13Cl3N2O5S and a molecular weight of 451.72 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
PubChem CID35986124
Molecular FormulaC16H13Cl3N2O5S
Molecular Weight451.72 g/mol
Exact Mass449.96
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H13Cl3N2O5S/c17-10-1-3-11(4-2-10)21-15(22)9-26-16(23)8-20-27(24,25)12-5-6-13(18)14(19)7-12/h1-7,20H,8-9H2,(H,21,22)
InChIKeyTWZBBUVVJFGOIH-UHFFFAOYSA-N
XLogP3.11
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.72
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
CID 4841721
(2-anilino-2-oxoethyl) 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826786
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925331
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234598
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 18277091
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 18775480
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2496692
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 16599852
[2-(4-acetylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570282
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 33296744
[2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 8574931

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate (CID 35986124) is [2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate is O=C(COC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is TWZBBUVVJFGOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O5S/c17-10-1-3-11(4-2-10)21-15(22)9-26-16(23)8-20-27(24,25)12-5-6-13(18)14(19)7-12/h1-7,20H,8-9H2,(H,21,22).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate?
[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 451.72 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 35986124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).