[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate

C21H21ClN4O5S — CID 16575734

IUPAC[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cnn(C)c2)c1
InChIInChI=1S/C21H21ClN4O5S/c1-3-26(16-7-5-4-6-8-16)32(29,30)17-9-10-18(22)19(11-17)24-20(27)14-31-21(28)15-12-23-25(2)13-15/h4-13H,3,14H2,1-2H3,(H,24,27)
InChIKeyWITWVFYLTFMCLB-UHFFFAOYSA-N
MW476.94 g/mol
LogP3.08
Rot. Bonds8

About [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate

[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate (PubChem CID 16575734) has the molecular formula C21H21ClN4O5S and a molecular weight of 476.94 g/mol. Its IUPAC name is [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
PubChem CID16575734
Molecular FormulaC21H21ClN4O5S
Molecular Weight476.94 g/mol
Exact Mass476.09
IUPAC Name[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cnn(C)c2)c1
InChIInChI=1S/C21H21ClN4O5S/c1-3-26(16-7-5-4-6-8-16)32(29,30)17-9-10-18(22)19(11-17)24-20(27)14-31-21(28)15-12-23-25(2)13-15/h4-13H,3,14H2,1-2H3,(H,24,27)
InChIKeyWITWVFYLTFMCLB-UHFFFAOYSA-N
XLogP3.08
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(3-methylphenoxy)acetamide
CID 3983951
ethyl N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]carbamate
CID 3647141
N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 4840754
benzyl N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]carbamate
CID 3591445
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
CID 3914061
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587626
[2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2497071
[2-(2-methylpropanoylamino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
CID 2472808
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 4856047
[2-(2-chloroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557633
3,4-dichloro-N-ethyl-N-phenylbenzenesulfonamide
CID 2234505
[2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588139

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate (CID 16575734) is [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate is CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cnn(C)c2)c1.
What is the InChIKey of [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The InChIKey is WITWVFYLTFMCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S/c1-3-26(16-7-5-4-6-8-16)32(29,30)17-9-10-18(22)19(11-17)24-20(27)14-31-21(28)15-12-23-25(2)13-15/h4-13H,3,14H2,1-2H3,(H,24,27).
What are the key properties of [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate has a molecular weight of 476.94 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 16575734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).