[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate

C19H21ClN2O5S2 — CID 3462727

IUPAC[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCSc2ccccc2)c1
InChIInChI=1S/C19H21ClN2O5S2/c1-22(2)29(25,26)15-8-9-16(20)17(12-15)21-18(23)13-27-19(24)10-11-28-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,21,23)
InChIKeyUMRNAIQJSLNDDR-UHFFFAOYSA-N
MW456.97 g/mol
LogP3.25
Rot. Bonds9

About [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 3462727) has the molecular formula C19H21ClN2O5S2 and a molecular weight of 456.97 g/mol. Its IUPAC name is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID3462727
Molecular FormulaC19H21ClN2O5S2
Molecular Weight456.97 g/mol
Exact Mass456.06
IUPAC Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCSc2ccccc2)c1
InChIInChI=1S/C19H21ClN2O5S2/c1-22(2)29(25,26)15-8-9-16(20)17(12-15)21-18(23)13-27-19(24)10-11-28-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,21,23)
InChIKeyUMRNAIQJSLNDDR-UHFFFAOYSA-N
XLogP3.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.25
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-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2379715
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 3285585
[2-[2-Chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4151535
3-(4-chlorophenyl)sulfonyl-N-(3-sulfamoylphenyl)propanamide
CID 4237823
[2-[2-Chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 4414784
3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 4780661
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 5176013
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 24980391
(2-Anilino-2-oxoethyl) 2-(4-chlorophenyl)sulfanylacetate
CID 2524592

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 3462727) is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCSc2ccccc2)c1.
What is the InChIKey of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is UMRNAIQJSLNDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S2/c1-22(2)29(25,26)15-8-9-16(20)17(12-15)21-18(23)13-27-19(24)10-11-28-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,21,23).
What are the key properties of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 456.97 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 3462727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).