N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide

C24H32N10O3S — CID 155624350

About N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide

N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 155624350) has the molecular formula C24H32N10O3S and a molecular weight of 540.65 g/mol. Its IUPAC name is N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 155624350
• Molecular Formula: C24H32N10O3S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.24
• IUPAC Name: N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
• SMILES: CCN(CC)CCCNc1nc(Nc2ccc(NS(C)(=O)=O)cc2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1
• InChI: InChI=1S/C24H32N10O3S/c1-4-34(5-2)14-6-13-25-21-30-22(26-16-7-9-17(10-8-16)33-38(3,36)37)32-23(31-21)27-18-11-12-19-20(15-18)29-24(35)28-19/h7-12,15,33H,4-6,13-14H2,1-3H3,(H2,28,29,35)(H3,25,26,27,30,31,32)
• InChIKey: IFVWSFOONHBLOI-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 172.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide (CID 155624350) is N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide is CCN(CC)CCCNc1nc(Nc2ccc(NS(C)(=O)=O)cc2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1.

What is the InChIKey of N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?

The InChIKey is IFVWSFOONHBLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N10O3S/c1-4-34(5-2)14-6-13-25-21-30-22(26-16-7-9-17(10-8-16)33-38(3,36)37)32-23(31-21)27-18-11-12-19-20(15-18)29-24(35)28-19/h7-12,15,33H,4-6,13-14H2,1-3H3,(H2,28,29,35)(H3,25,26,27,30,31,32).

What are the key properties of N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?

N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 540.65 g/mol, XLogP of 3.04, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[3-(diethylamino)propylamino]-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 155624350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).