N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide

C22H19N3O4S2 — CID 90342490

IUPACN-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide
SMILESCN(c1ccc(S(C)=O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C22H19N3O4S2/c1-25(19-10-12-20(13-11-19)30(2)27)31(28,29)21-5-3-4-17(14-21)22(26)24-18-8-6-16(15-23)7-9-18/h3-14H,1-2H3,(H,24,26)
InChIKeyLIGMTQGEFZKQEH-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.37
Rot. Bonds6

About N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide

N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide (PubChem CID 90342490) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide
PubChem CID90342490
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC NameN-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide
SMILESCN(c1ccc(S(C)=O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C22H19N3O4S2/c1-25(19-10-12-20(13-11-19)30(2)27)31(28,29)21-5-3-4-17(14-21)22(26)24-18-8-6-16(15-23)7-9-18/h3-14H,1-2H3,(H,24,26)
InChIKeyLIGMTQGEFZKQEH-UHFFFAOYSA-N
XLogP3.37
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyanophenyl)-3-[methyl-(4-methylsulfonylphenyl)sulfamoyl]benzamide
CID 90342533
3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride
CID 90342403
3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid
CID 90342776
N-(4-cyanophenyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 71904017
N-[4-(dimethylamino)phenyl]-3-(dimethylsulfamoyl)benzamide
CID 110356126
N-[4-[(4-cyanophenyl)-methylsulfamoyl]phenyl]acetamide
CID 121238654
3-cyano-N-(4-cyanophenyl)-N-methylbenzenesulfonamide
CID 62982247
N-[4-(ethylcarbamoyl)phenyl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 55802210
N-(3-hydroxyphenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 78783087
N-(3-fluoro-4-methylphenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 7962924
N-(3-hydroxyphenyl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 78783436
N-[4-(cyclopropylcarbamoyl)phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 46680640

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide?
The IUPAC name of N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide (CID 90342490) is N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide is CN(c1ccc(S(C)=O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide?
The InChIKey is LIGMTQGEFZKQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-25(19-10-12-20(13-11-19)30(2)27)31(28,29)21-5-3-4-17(14-21)22(26)24-18-8-6-16(15-23)7-9-18/h3-14H,1-2H3,(H,24,26).
What are the key properties of N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide?
N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide has a molecular weight of 453.55 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 90342490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).