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

C22H24ClN3O5S — CID 43004478

IUPACpropan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
SMILESCc1c(N(C)S(=O)(=O)c2cc(C(=O)OC(C)C)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H24ClN3O5S/c1-14(2)31-22(28)16-11-12-18(23)19(13-16)32(29,30)25(5)20-15(3)24(4)26(21(20)27)17-9-7-6-8-10-17/h6-14H,1-5H3
InChIKeyPOQKZBMEBKFZPO-UHFFFAOYSA-N
MW477.97 g/mol
LogP3.53
Rot. Bonds6

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

propan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate (PubChem CID 43004478) has the molecular formula C22H24ClN3O5S and a molecular weight of 477.97 g/mol. Its IUPAC name is propan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
PubChem CID43004478
Molecular FormulaC22H24ClN3O5S
Molecular Weight477.97 g/mol
Exact Mass477.11
IUPAC Namepropan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
SMILESCc1c(N(C)S(=O)(=O)c2cc(C(=O)OC(C)C)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H24ClN3O5S/c1-14(2)31-22(28)16-11-12-18(23)19(13-16)32(29,30)25(5)20-15(3)24(4)26(21(20)27)17-9-7-6-8-10-17/h6-14H,1-5H3
InChIKeyPOQKZBMEBKFZPO-UHFFFAOYSA-N
XLogP3.53
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
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

propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 24530638
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 166345956
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
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
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 23736794
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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[3-(2-fluoro-3-methoxyphenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 166353200

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate?
The IUPAC name of propan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate (CID 43004478) is propan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate.
What is the SMILES notation for propan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate?
The canonical SMILES for propan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate is Cc1c(N(C)S(=O)(=O)c2cc(C(=O)OC(C)C)ccc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of propan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate?
The InChIKey is POQKZBMEBKFZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O5S/c1-14(2)31-22(28)16-11-12-18(23)19(13-16)32(29,30)25(5)20-15(3)24(4)26(21(20)27)17-9-7-6-8-10-17/h6-14H,1-5H3.
What are the key properties of propan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate?
propan-2-yl 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, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 43004478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).