4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide

C23H20N4O2S — CID 15304860

IUPAC4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc(-c2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C23H20N4O2S/c1-15-4-6-16(7-5-15)19-12-20(22(14-25)23(26)21(19)13-24)17-8-10-18(11-9-17)30(28,29)27(2)3/h4-12H,26H2,1-3H3
InChIKeyJSWLGZGGSQJHTA-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.90
Rot. Bonds4

About 4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide

4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 15304860) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide
PubChem CID15304860
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc(-c2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C23H20N4O2S/c1-15-4-6-16(7-5-15)19-12-20(22(14-25)23(26)21(19)13-24)17-8-10-18(11-9-17)30(28,29)27(2)3/h4-12H,26H2,1-3H3
InChIKeyJSWLGZGGSQJHTA-UHFFFAOYSA-N
XLogP3.90
TPSA110.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-amino-4-cyano-1-(4-methylphenyl)pyrrol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 25216395
2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile
CID 2772313
2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile
CID 3121095
2-amino-4-(4-fluorophenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 12601373
2-amino-6-tert-butyl-4-(4-methylphenyl)pyridine-3-carbonitrile;hydrochloride
CID 17384327
3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide
CID 43162677
3-amino-N,N-dimethyl-4-(4-methylphenyl)sulfanylbenzenesulfonamide
CID 43341153
4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 16784503
[6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid
CID 164859735
4-(4-aminophenoxy)-N,N-dimethylbenzenesulfonamide
CID 12943036
N-(2-aminoethyl)-N,4-dimethylbenzenesulfonamide
CID 10376490
4-(3-hydroxy-4-methylphenyl)-N,N-dimethylbenzenesulfonamide
CID 53219192

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide (CID 15304860) is 4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide is Cc1ccc(-c2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)c(C#N)c(N)c2C#N)cc1.
What is the InChIKey of 4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is JSWLGZGGSQJHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-15-4-6-16(7-5-15)19-12-20(22(14-25)23(26)21(19)13-24)17-8-10-18(11-9-17)30(28,29)27(2)3/h4-12H,26H2,1-3H3.
What are the key properties of 4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide?
4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 416.51 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 15304860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).