4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride

C116H104Cl5N21O6S3 — CID 163447484

About 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride

4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride (PubChem CID 163447484) has the molecular formula C116H104Cl5N21O6S3 and a molecular weight of 2161.71 g/mol. Its IUPAC name is 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride.

Molecular Properties

• Compound Name: 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride
• PubChem CID: 163447484
• Molecular Formula: C116H104Cl5N21O6S3
• Molecular Weight: 2161.71 g/mol
• Exact Mass: 2157.61
• IUPAC Name: 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1N.Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Cc2ccc(C#N)cc2)n1.Cc1ccc(S(=O)(=O)Cc2c(C)cc(/C=C/C#N)cc2C)cc1.Cc1ccc(S(=O)(=O)N(c2ccnc(Cc3ccc(C#N)cc3)n2)c2c(C)cc(/C=C/C#N)cc2C)cc1.Cc1ccc(S(=O)(=O)N(c2ccnc(Cl)n2)c2c(C)cc(/C=C/C#N)cc2C)cc1.Cl.Cl.Clc1ccnc(Cl)n1.N#Cc1ccc(N)cc1
• InChI: InChI=1S/C30H25N5O2S.C23H19N5.C22H19ClN4O2S.C19H19NO2S.C11H12N2.C7H6N2.C4H2Cl2N2.2ClH/c1-21-6-12-27(13-7-21)38(36,37)35(30-22(2)17-26(5-4-15-31)18-23(30)3)29-14-16-33-28(34-29)19-24-8-10-25(20-32)11-9-24;1-16-12-20(4-3-10-24)13-17(2)23(16)28-21-9-11-26-22(27-21)14-18-5-7-19(15-25)8-6-18;1-15-6-8-19(9-7-15)30(28,29)27(20-10-12-25-22(23)26-20)21-16(2)13-18(5-4-11-24)14-17(21)3;1-14-6-8-18(9-7-14)23(21,22)13-19-15(2)11-17(5-4-10-20)12-16(19)3;1-8-6-10(4-3-5-12)7-9(2)11(8)13;8-5-6-1-3-7(9)4-2-6;5-3-1-2-7-4(6)8-3;;/h4-14,16-18H,19H2,1-3H3;3-9,11-13H,14H2,1-2H3,(H,26,27,28);4-10,12-14H,1-3H3;4-9,11-12H,13H2,1-3H3;3-4,6-7H,13H2,1-2H3;1-4H,9H2;1-2H;2*1H/b5-4+;4-3+;2*5-4+;4-3+
• InChIKey: FUIHPTRFHYKKAO-ZFNKOIHDSA-N
• XLogP: 26.20
• TPSA: 466.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2161.71
LogP ≤ 5	26.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride?

The IUPAC name of 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride (CID 163447484) is 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride.

What is the SMILES notation for 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride?

The canonical SMILES for 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride is Cc1cc(/C=C/C#N)cc(C)c1N.Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Cc2ccc(C#N)cc2)n1.Cc1ccc(S(=O)(=O)Cc2c(C)cc(/C=C/C#N)cc2C)cc1.Cc1ccc(S(=O)(=O)N(c2ccnc(Cc3ccc(C#N)cc3)n2)c2c(C)cc(/C=C/C#N)cc2C)cc1.Cc1ccc(S(=O)(=O)N(c2ccnc(Cl)n2)c2c(C)cc(/C=C/C#N)cc2C)cc1.Cl.Cl.Clc1ccnc(Cl)n1.N#Cc1ccc(N)cc1.

What is the InChIKey of 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride?

The InChIKey is FUIHPTRFHYKKAO-ZFNKOIHDSA-N. The full InChI is InChI=1S/C30H25N5O2S.C23H19N5.C22H19ClN4O2S.C19H19NO2S.C11H12N2.C7H6N2.C4H2Cl2N2.2ClH/c1-21-6-12-27(13-7-21)38(36,37)35(30-22(2)17-26(5-4-15-31)18-23(30)3)29-14-16-33-28(34-29)19-24-8-10-25(20-32)11-9-24;1-16-12-20(4-3-10-24)13-17(2)23(16)28-21-9-11-26-22(27-21)14-18-5-7-19(15-25)8-6-18;1-15-6-8-19(9-7-15)30(28,29)27(20-10-12-25-22(23)26-20)21-16(2)13-18(5-4-11-24)14-17(21)3;1-14-6-8-18(9-7-14)23(21,22)13-19-15(2)11-17(5-4-10-20)12-16(19)3;1-8-6-10(4-3-5-12)7-9(2)11(8)13;8-5-6-1-3-7(9)4-2-6;5-3-1-2-7-4(6)8-3;;/h4-14,16-18H,19H2,1-3H3;3-9,11-13H,14H2,1-2H3,(H,26,27,28);4-10,12-14H,1-3H3;4-9,11-12H,13H2,1-3H3;3-4,6-7H,13H2,1-2H3;1-4H,9H2;1-2H;2*1H/b5-4+;4-3+;2*5-4+;4-3+;;;;.

What are the key properties of 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride?

4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride has a molecular weight of 2161.71 g/mol, XLogP of 26.20, 22 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobenzonitrile;(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;N-(2-chloropyrimidin-4-yl)-N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylbenzenesulfonamide;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]methyl]benzonitrile;N-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-N-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]-4-methylbenzenesulfonamide;2,4-dichloropyrimidine;(E)-3-[3,5-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enenitrile;dihydrochloride is sourced from PubChem (CID 163447484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).