4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate

C21H19ClN3O7S- — CID 2338534

IUPAC4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate
SMILESCCOC(=O)N(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl
InChIInChI=1S/C21H20ClN3O7S/c1-4-32-21(29)25(33(30,31)17-12-14(20(27)28)10-11-16(17)22)18-13(2)23(3)24(19(18)26)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3,(H,27,28)/p-1
InChIKeyLZJIIGIGQDLFQP-UHFFFAOYSA-M
MW492.92 g/mol
LogP1.85
Rot. Bonds6

About 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate

4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate (PubChem CID 2338534) has the molecular formula C21H19ClN3O7S- and a molecular weight of 492.92 g/mol. Its IUPAC name is 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate.

Molecular Properties

Compound Name4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate
PubChem CID2338534
Molecular FormulaC21H19ClN3O7S-
Molecular Weight492.92 g/mol
Exact Mass492.06
IUPAC Name4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate
SMILESCCOC(=O)N(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl
InChIInChI=1S/C21H20ClN3O7S/c1-4-32-21(29)25(33(30,31)17-12-14(20(27)28)10-11-16(17)22)18-13(2)23(3)24(19(18)26)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3,(H,27,28)/p-1
InChIKeyLZJIIGIGQDLFQP-UHFFFAOYSA-M
XLogP1.85
TPSA130.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 24530638
propan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 43004478
4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide
CID 166348080
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 78785930
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(dimethylsulfamoyl)benzamide
CID 26499964
ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate
CID 9172927
N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 2080635
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 166345956
2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]acetate
CID 6960528
N-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
CID 166347883
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 2329120
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-ethyl-N-phenylbenzamide
CID 2335058

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate?
The IUPAC name of 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate (CID 2338534) is 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate.
What is the SMILES notation for 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate?
The canonical SMILES for 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate is CCOC(=O)N(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl.
What is the InChIKey of 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate?
The InChIKey is LZJIIGIGQDLFQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20ClN3O7S/c1-4-32-21(29)25(33(30,31)17-12-14(20(27)28)10-11-16(17)22)18-13(2)23(3)24(19(18)26)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3,(H,27,28)/p-1.
What are the key properties of 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate?
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate has a molecular weight of 492.92 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate is sourced from PubChem (CID 2338534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).