4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide

C21H24FN7O3S — CID 172871592

IUPAC4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCNc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1
InChIInChI=1S/C21H24FN7O3S/c1-14(30)15-4-10-18(11-5-15)33(31,32)24-13-12-23-19-26-20(28-21(27-19)29(2)3)25-17-8-6-16(22)7-9-17/h4-11,24H,12-13H2,1-3H3,(H2,23,25,26,27,28)
InChIKeyJZRJAZPGOXEMIQ-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.41
Rot. Bonds10

About 4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide

4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 172871592) has the molecular formula C21H24FN7O3S and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID172871592
Molecular FormulaC21H24FN7O3S
Molecular Weight473.53 g/mol
Exact Mass473.16
IUPAC Name4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCNc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1
InChIInChI=1S/C21H24FN7O3S/c1-14(30)15-4-10-18(11-5-15)33(31,32)24-13-12-23-19-26-20(28-21(27-19)29(2)3)25-17-8-6-16(22)7-9-17/h4-11,24H,12-13H2,1-3H3,(H2,23,25,26,27,28)
InChIKeyJZRJAZPGOXEMIQ-UHFFFAOYSA-N
XLogP2.41
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide (CID 172871592) is 4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NCCNc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1.
What is the InChIKey of 4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is JZRJAZPGOXEMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O3S/c1-14(30)15-4-10-18(11-5-15)33(31,32)24-13-12-23-19-26-20(28-21(27-19)29(2)3)25-17-8-6-16(22)7-9-17/h4-11,24H,12-13H2,1-3H3,(H2,23,25,26,27,28).
What are the key properties of 4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide?
4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 473.53 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 172871592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).