[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C22H23ClN4O5S — CID 5021511

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)cc2)n1
InChIInChI=1S/C22H23ClN4O5S/c1-14-11-15(2)27(25-14)18-8-5-16(6-9-18)22(29)32-13-21(28)24-17-7-10-19(23)20(12-17)33(30,31)26(3)4/h5-12H,13H2,1-4H3,(H,24,28)
InChIKeyJWDMCIVENRVLOV-UHFFFAOYSA-N
MW490.97 g/mol
LogP3.19
Rot. Bonds7

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 5021511) has the molecular formula C22H23ClN4O5S and a molecular weight of 490.97 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID5021511
Molecular FormulaC22H23ClN4O5S
Molecular Weight490.97 g/mol
Exact Mass490.11
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)cc2)n1
InChIInChI=1S/C22H23ClN4O5S/c1-14-11-15(2)27(25-14)18-8-5-16(6-9-18)22(29)32-13-21(28)24-17-7-10-19(23)20(12-17)33(30,31)26(3)4/h5-12H,13H2,1-4H3,(H,24,28)
InChIKeyJWDMCIVENRVLOV-UHFFFAOYSA-N
XLogP3.19
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2078661
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2080388
[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2402009
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2116977
[2-(4-Chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 4210707
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16281366
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16284719
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4843760
[2-(2,6-Dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2436916
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2456352
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2547079
[2-(5-Chloro-2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16498462

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 5021511) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)cc2)n1.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is JWDMCIVENRVLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5S/c1-14-11-15(2)27(25-14)18-8-5-16(6-9-18)22(29)32-13-21(28)24-17-7-10-19(23)20(12-17)33(30,31)26(3)4/h5-12H,13H2,1-4H3,(H,24,28).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 490.97 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 5021511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).