N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide

C25H24ClN3O3S — CID 46479777

IUPACN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(C(C#N)c3ccccc3)c(Cl)c2)cc(S(=O)(=O)N(C)C)c1C
InChIInChI=1S/C25H24ClN3O3S/c1-16-12-19(13-24(17(16)2)33(31,32)29(3)4)25(30)28-20-10-11-21(23(26)14-20)22(15-27)18-8-6-5-7-9-18/h5-14,22H,1-4H3,(H,28,30)
InChIKeyOEHKXUDLPJIZAL-UHFFFAOYSA-N
MW482.01 g/mol
LogP5.11
Rot. Bonds6

About N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide

N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide (PubChem CID 46479777) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
PubChem CID46479777
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC NameN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(C(C#N)c3ccccc3)c(Cl)c2)cc(S(=O)(=O)N(C)C)c1C
InChIInChI=1S/C25H24ClN3O3S/c1-16-12-19(13-24(17(16)2)33(31,32)29(3)4)25(30)28-20-10-11-21(23(26)14-20)22(15-27)18-8-6-5-7-9-18/h5-14,22H,1-4H3,(H,28,30)
InChIKeyOEHKXUDLPJIZAL-UHFFFAOYSA-N
XLogP5.11
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-acetamido-2-chlorophenyl)-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 55917241
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55727357
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 39131564
N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
CID 40649204
3-(dimethylsulfamoyl)-N-(3-ethynylphenyl)-4,5-dimethylbenzamide
CID 51337793
3-(dimethylsulfamoyl)-4,5-dimethyl-N-(4-methylsulfanylphenyl)benzamide
CID 42370271
N-(4-chloro-2-methylphenyl)-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 26701236
2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide
CID 55727326
N-[3-(dimethylsulfamoyl)-4-methylphenyl]benzamide
CID 17397410
N-[4-(difluoromethoxy)phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 34273541
3-(dimethylsulfamoyl)-4,5-dimethyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 26701226
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 56507758

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
The IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide (CID 46479777) is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide.
What is the SMILES notation for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
The canonical SMILES for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide is Cc1cc(C(=O)Nc2ccc(C(C#N)c3ccccc3)c(Cl)c2)cc(S(=O)(=O)N(C)C)c1C.
What is the InChIKey of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
The InChIKey is OEHKXUDLPJIZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-16-12-19(13-24(17(16)2)33(31,32)29(3)4)25(30)28-20-10-11-21(23(26)14-20)22(15-27)18-8-6-5-7-9-18/h5-14,22H,1-4H3,(H,28,30).
What are the key properties of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide has a molecular weight of 482.01 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide is sourced from PubChem (CID 46479777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).