[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C19H20Cl2N2O5S2 — CID 3285585

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C19H20Cl2N2O5S2/c1-23(2)30(26,27)17-11-14(5-8-16(17)21)22-18(24)12-28-19(25)9-10-29-15-6-3-13(20)4-7-15/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyKOUKCSHTOSUFFV-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.91
Rot. Bonds9

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 3285585) has the molecular formula C19H20Cl2N2O5S2 and a molecular weight of 491.42 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID3285585
Molecular FormulaC19H20Cl2N2O5S2
Molecular Weight491.42 g/mol
Exact Mass490.02
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C19H20Cl2N2O5S2/c1-23(2)30(26,27)17-11-14(5-8-16(17)21)22-18(24)12-28-19(25)9-10-29-15-6-3-13(20)4-7-15/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyKOUKCSHTOSUFFV-UHFFFAOYSA-N
XLogP3.91
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-phenylsulfanylacetamide
CID 5021320
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] propanoate
CID 5223314
2-[(4-Chlorophenyl)sulfonyl-methylamino]acetic acid (2-anilino-2-oxoethyl) ester
CID 2363156
[2-[4-Chloro-3-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 4645455
3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 4780661
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 24980391
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 3459531
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 3640767
2-[(4-chlorophenyl)thio]-N-[4-(4-morpholinylsulfonyl)phenyl]propanamide
CID 2865612
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
CID 2426055
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 3462727
[2-[4-(Dimethylamino)anilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 3923053

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 3285585) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is KOUKCSHTOSUFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O5S2/c1-23(2)30(26,27)17-11-14(5-8-16(17)21)22-18(24)12-28-19(25)9-10-29-15-6-3-13(20)4-7-15/h3-8,11H,9-10,12H2,1-2H3,(H,22,24).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 491.42 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 3285585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).