[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate

C21H22N4O5S — CID 16559005

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(-n3cccn3)cc2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H22N4O5S/c1-15-5-8-17(13-19(15)31(28,29)24(2)3)23-20(26)14-30-21(27)16-6-9-18(10-7-16)25-12-4-11-22-25/h4-13H,14H2,1-3H3,(H,23,26)
InChIKeyDTAODLJDHCSLIU-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.23
Rot. Bonds7

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate (PubChem CID 16559005) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
PubChem CID16559005
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(-n3cccn3)cc2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H22N4O5S/c1-15-5-8-17(13-19(15)31(28,29)24(2)3)23-20(26)14-30-21(27)16-6-9-18(10-7-16)25-12-4-11-22-25/h4-13H,14H2,1-3H3,(H,23,26)
InChIKeyDTAODLJDHCSLIU-UHFFFAOYSA-N
XLogP2.23
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506458
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 30967220
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18149649
[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 9474013
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 16542330
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513385
(4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 27028144
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46626719
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 26039851
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 55367935
2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30208336
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate
CID 16543286

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate (CID 16559005) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(-n3cccn3)cc2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The InChIKey is DTAODLJDHCSLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-15-5-8-17(13-19(15)31(28,29)24(2)3)23-20(26)14-30-21(27)16-6-9-18(10-7-16)25-12-4-11-22-25/h4-13H,14H2,1-3H3,(H,23,26).
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate has a molecular weight of 442.50 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 16559005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).