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

C27H25Cl3N4O4S — CID 166345956

IUPAC4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
SMILESCc1c(N(C)S(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H25Cl3N4O4S/c1-16(21-12-11-19(28)15-23(21)30)31-26(35)18-10-13-22(29)24(14-18)39(37,38)33(4)25-17(2)32(3)34(27(25)36)20-8-6-5-7-9-20/h5-16H,1-4H3,(H,31,35)/t16-/m0/s1
InChIKeyDJYNXGYYQYXAIG-INIZCTEOSA-N
MW607.95 g/mol
LogP5.76
Rot. Bonds7

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

4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide (PubChem CID 166345956) has the molecular formula C27H25Cl3N4O4S and a molecular weight of 607.95 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
PubChem CID166345956
Molecular FormulaC27H25Cl3N4O4S
Molecular Weight607.95 g/mol
Exact Mass606.07
IUPAC Name4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
SMILESCc1c(N(C)S(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H25Cl3N4O4S/c1-16(21-12-11-19(28)15-23(21)30)31-26(35)18-10-13-22(29)24(14-18)39(37,38)33(4)25-17(2)32(3)34(27(25)36)20-8-6-5-7-9-20/h5-16H,1-4H3,(H,31,35)/t16-/m0/s1
InChIKeyDJYNXGYYQYXAIG-INIZCTEOSA-N
XLogP5.76
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.95
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 24530638
N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 2080635
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
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(dimethylsulfamoyl)benzamide
CID 26499964
4-chloro-N-(2,3-dichlorophenyl)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-ethylbenzamide
CID 166348080
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-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-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 78785930
4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4198300
4-chloro-3-(dimethylsulfamoyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]benzamide
CID 25488003
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide
CID 2367826

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?
The IUPAC name of 4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide (CID 166345956) is 4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide is Cc1c(N(C)S(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)ccc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?
The InChIKey is DJYNXGYYQYXAIG-INIZCTEOSA-N. The full InChI is InChI=1S/C27H25Cl3N4O4S/c1-16(21-12-11-19(28)15-23(21)30)31-26(35)18-10-13-22(29)24(14-18)39(37,38)33(4)25-17(2)32(3)34(27(25)36)20-8-6-5-7-9-20/h5-16H,1-4H3,(H,31,35)/t16-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide has a molecular weight of 607.95 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide is sourced from PubChem (CID 166345956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).