[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate

C19H21ClN2O6S — CID 46626719

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)ccc1C
InChIInChI=1S/C19H21ClN2O6S/c1-12-5-6-13(9-16(12)27-4)19(24)28-11-18(23)21-14-7-8-15(20)17(10-14)29(25,26)22(2)3/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeyMTHOLHQXSKFFJB-UHFFFAOYSA-N
MW440.91 g/mol
LogP2.70
Rot. Bonds7

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate (PubChem CID 46626719) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
PubChem CID46626719
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)ccc1C
InChIInChI=1S/C19H21ClN2O6S/c1-12-5-6-13(9-16(12)27-4)19(24)28-11-18(23)21-14-7-8-15(20)17(10-14)29(25,26)22(2)3/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeyMTHOLHQXSKFFJB-UHFFFAOYSA-N
XLogP2.70
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42965162
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513385
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 27985457
4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506458
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate
CID 4658529
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 42014793
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615177
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18149649
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 55367935
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 3907126
[2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973554
[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738423

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate (CID 46626719) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)ccc1C.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
The InChIKey is MTHOLHQXSKFFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-12-5-6-13(9-16(12)27-4)19(24)28-11-18(23)21-14-7-8-15(20)17(10-14)29(25,26)22(2)3/h5-10H,11H2,1-4H3,(H,21,23).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate has a molecular weight of 440.91 g/mol, XLogP of 2.70, 7 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-methoxy-4-methylbenzoate is sourced from PubChem (CID 46626719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).