[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate

C20H24ClN3O5S — CID 3588142

IUPAC[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(Cl)cc2N)ccc1C
InChIInChI=1S/C20H24ClN3O5S/c1-4-24(5-2)30(27,28)18-11-15(8-6-13(18)3)23-19(25)12-29-20(26)16-9-7-14(21)10-17(16)22/h6-11H,4-5,12,22H2,1-3H3,(H,23,25)
InChIKeyWATZZSBPUXXYEM-UHFFFAOYSA-N
MW453.95 g/mol
LogP3.06
Rot. Bonds8

About [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate

[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 3588142) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID3588142
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Name[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(Cl)cc2N)ccc1C
InChIInChI=1S/C20H24ClN3O5S/c1-4-24(5-2)30(27,28)18-11-15(8-6-13(18)3)23-19(25)12-29-20(26)16-9-7-14(21)10-17(16)22/h6-11H,4-5,12,22H2,1-3H3,(H,23,25)
InChIKeyWATZZSBPUXXYEM-UHFFFAOYSA-N
XLogP3.06
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945718
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 16570848
2-(4-chlorophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 7689008
[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864627
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-phenylmethoxybenzoate
CID 5075578
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2488667
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
cis-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020660
[2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2513141
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864589
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 16542330
(2-anilino-2-oxoethyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546179

Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 3588142) is [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate is CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(Cl)cc2N)ccc1C.
What is the InChIKey of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is WATZZSBPUXXYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-4-24(5-2)30(27,28)18-11-15(8-6-13(18)3)23-19(25)12-29-20(26)16-9-7-14(21)10-17(16)22/h6-11H,4-5,12,22H2,1-3H3,(H,23,25).
What are the key properties of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate has a molecular weight of 453.95 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 3588142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).