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

C22H24ClN3O5S — CID 24530638

IUPACpropyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
SMILESCCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C22H24ClN3O5S/c1-5-13-31-22(28)16-11-12-18(23)19(14-16)32(29,30)25(4)20-15(2)24(3)26(21(20)27)17-9-7-6-8-10-17/h6-12,14H,5,13H2,1-4H3
InChIKeyAJWYPVYMZCWIQL-UHFFFAOYSA-N
MW477.97 g/mol
LogP3.53
Rot. Bonds7

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

propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate (PubChem CID 24530638) has the molecular formula C22H24ClN3O5S and a molecular weight of 477.97 g/mol. Its IUPAC name is propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Namepropyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
PubChem CID24530638
Molecular FormulaC22H24ClN3O5S
Molecular Weight477.97 g/mol
Exact Mass477.11
IUPAC Namepropyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
SMILESCCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C22H24ClN3O5S/c1-5-13-31-22(28)16-11-12-18(23)19(14-16)32(29,30)25(4)20-15(2)24(3)26(21(20)27)17-9-7-6-8-10-17/h6-12,14H,5,13H2,1-4H3
InChIKeyAJWYPVYMZCWIQL-UHFFFAOYSA-N
XLogP3.53
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate
CID 2338534
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 166345956
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 78785930
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
2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide
CID 166347674
N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 2080635
(4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 23881876
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(dimethylsulfamoyl)benzamide
CID 26499964
2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 4658785
2-chloro-N-(cyclopropylmethyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 30752508

Frequently Asked Questions

What is the IUPAC name of propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate?
The IUPAC name of propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate (CID 24530638) is propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate.
What is the SMILES notation for propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate?
The canonical SMILES for propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate is CCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1.
What is the InChIKey of propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate?
The InChIKey is AJWYPVYMZCWIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O5S/c1-5-13-31-22(28)16-11-12-18(23)19(14-16)32(29,30)25(4)20-15(2)24(3)26(21(20)27)17-9-7-6-8-10-17/h6-12,14H,5,13H2,1-4H3.
What are the key properties of propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate?
propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate has a molecular weight of 477.97 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 24530638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).