4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide

C27H25Cl3N4O4S — CID 166348080

IUPAC4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide
SMILESCCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1)c1cccc(Cl)c1Cl
InChIInChI=1S/C27H25Cl3N4O4S/c1-5-33(22-13-9-12-21(29)24(22)30)26(35)18-14-15-20(28)23(16-18)39(37,38)32(4)25-17(2)31(3)34(27(25)36)19-10-7-6-8-11-19/h6-16H,5H2,1-4H3
InChIKeyAYEYISBNDUPUNX-UHFFFAOYSA-N
MW607.95 g/mol
LogP5.94
Rot. Bonds7

About 4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide

4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide (PubChem CID 166348080) has the molecular formula C27H25Cl3N4O4S and a molecular weight of 607.95 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide
PubChem CID166348080
Molecular FormulaC27H25Cl3N4O4S
Molecular Weight607.95 g/mol
Exact Mass606.07
IUPAC Name4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide
SMILESCCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1)c1cccc(Cl)c1Cl
InChIInChI=1S/C27H25Cl3N4O4S/c1-5-33(22-13-9-12-21(29)24(22)30)26(35)18-14-15-20(28)23(16-18)39(37,38)32(4)25-17(2)31(3)34(27(25)36)19-10-7-6-8-11-19/h6-16H,5H2,1-4H3
InChIKeyAYEYISBNDUPUNX-UHFFFAOYSA-N
XLogP5.94
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.95
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
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]-N-ethyl-N-phenylbenzamide
CID 2335058
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-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
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-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(dimethylsulfamoyl)benzamide
CID 26499964
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
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2335903

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide?
The IUPAC name of 4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide (CID 166348080) is 4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide.
What is the SMILES notation for 4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide?
The canonical SMILES for 4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide is CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1)c1cccc(Cl)c1Cl.
What is the InChIKey of 4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide?
The InChIKey is AYEYISBNDUPUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl3N4O4S/c1-5-33(22-13-9-12-21(29)24(22)30)26(35)18-14-15-20(28)23(16-18)39(37,38)32(4)25-17(2)31(3)34(27(25)36)19-10-7-6-8-11-19/h6-16H,5H2,1-4H3.
What are the key properties of 4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide?
4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide has a molecular weight of 607.95 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide is sourced from PubChem (CID 166348080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).