4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide

C24H33FN8O2S — CID 25101893

IUPAC4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CCNc2nc(NCCCCCN)nc(Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C24H33FN8O2S/c1-33(2)36(34,35)21-11-9-18(10-12-21)13-16-28-23-30-22(27-15-5-3-4-14-26)31-24(32-23)29-20-8-6-7-19(25)17-20/h6-12,17H,3-5,13-16,26H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyWUZVWACEKVZFSR-UHFFFAOYSA-N
MW516.65 g/mol
LogP3.20
Rot. Bonds14

About 4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide

4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 25101893) has the molecular formula C24H33FN8O2S and a molecular weight of 516.65 g/mol. Its IUPAC name is 4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID25101893
Molecular FormulaC24H33FN8O2S
Molecular Weight516.65 g/mol
Exact Mass516.24
IUPAC Name4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CCNc2nc(NCCCCCN)nc(Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C24H33FN8O2S/c1-33(2)36(34,35)21-11-9-18(10-12-21)13-16-28-23-30-22(27-15-5-3-4-14-26)31-24(32-23)29-20-8-6-7-19(25)17-20/h6-12,17H,3-5,13-16,26H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyWUZVWACEKVZFSR-UHFFFAOYSA-N
XLogP3.20
TPSA138.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 59330706
methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11785898
4-amino-3-(3-fluoroanilino)-N,N-dimethylbenzenesulfonamide
CID 82898642
N,N-dimethyl-4-(2-pyridin-4-ylethylamino)benzenesulfonamide
CID 60721671
methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11363675
4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 11490897
2-N,4-N-bis(3-aminophenyl)-6-N-[2-(4-aminophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 11683342
N,N-dimethyl-4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 58039646
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-fluorophenyl)urea
CID 55739918
3-(heptylamino)-N,N-dimethylbenzenesulfonamide
CID 43715567
2-[[4-(3-aminoanilino)-6-[2-[4-[[4-(3-aminoanilino)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
CID 45486434
4-N-(3-chlorophenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920884

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide (CID 25101893) is 4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(CCNc2nc(NCCCCCN)nc(Nc3cccc(F)c3)n2)cc1.
What is the InChIKey of 4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WUZVWACEKVZFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN8O2S/c1-33(2)36(34,35)21-11-9-18(10-12-21)13-16-28-23-30-22(27-15-5-3-4-14-26)31-24(32-23)29-20-8-6-7-19(25)17-20/h6-12,17H,3-5,13-16,26H2,1-2H3,(H3,27,28,29,30,31,32).
What are the key properties of 4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide?
4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 516.65 g/mol, XLogP of 3.20, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 25101893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).