4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide

C19H22N6O2S — CID 112955972

IUPAC4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(Nc2cnnc(NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1C
InChIInChI=1S/C19H22N6O2S/c1-13-3-6-16(11-14(13)2)23-18-12-22-25-19(24-18)21-10-9-15-4-7-17(8-5-15)28(20,26)27/h3-8,11-12H,9-10H2,1-2H3,(H2,20,26,27)(H2,21,23,24,25)
InChIKeyJMIPWBLBHIAAKU-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.53
Rot. Bonds7

About 4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide

4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide (PubChem CID 112955972) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide
PubChem CID112955972
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(Nc2cnnc(NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1C
InChIInChI=1S/C19H22N6O2S/c1-13-3-6-16(11-14(13)2)23-18-12-22-25-19(24-18)21-10-9-15-4-7-17(8-5-15)28(20,26)27/h3-8,11-12H,9-10H2,1-2H3,(H2,20,26,27)(H2,21,23,24,25)
InChIKeyJMIPWBLBHIAAKU-UHFFFAOYSA-N
XLogP2.53
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide with MolForge

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Related Compounds

4-[2-[[5-(butan-2-ylamino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide
CID 112940702
5-N-(3-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952987
5-N-(3,4-dichlorophenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954536
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963446
5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953821
3-N-[(2-chlorophenyl)methyl]-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950381
3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952870
ethyl 4-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963450
5-N-(3-chloro-4-methylphenyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950677
5-N-(3-bromophenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112953059
5-N-(2,5-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954476
5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945741

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide (CID 112955972) is 4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide is Cc1ccc(Nc2cnnc(NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1C.
What is the InChIKey of 4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is JMIPWBLBHIAAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-13-3-6-16(11-14(13)2)23-18-12-22-25-19(24-18)21-10-9-15-4-7-17(8-5-15)28(20,26)27/h3-8,11-12H,9-10H2,1-2H3,(H2,20,26,27)(H2,21,23,24,25).
What are the key properties of 4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(3,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 112955972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).