N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide

C29H34N6O6S2 — CID 139719816

About N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide

N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 139719816) has the molecular formula C29H34N6O6S2 and a molecular weight of 626.76 g/mol. Its IUPAC name is N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide
• PubChem CID: 139719816
• Molecular Formula: C29H34N6O6S2
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.20
• IUPAC Name: N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide
• SMILES: CN(CCc1ccc(NS(C)(=O)=O)cc1)Cc1cc(NCCc2ccc([N+](=O)[O-])cc2)c2cc(NS(C)(=O)=O)ccc2n1
• InChI: InChI=1S/C29H34N6O6S2/c1-34(17-15-22-4-8-23(9-5-22)32-42(2,38)39)20-25-19-29(30-16-14-21-6-11-26(12-7-21)35(36)37)27-18-24(33-43(3,40)41)10-13-28(27)31-25/h4-13,18-19,32-33H,14-17,20H2,1-3H3,(H,30,31)
• InChIKey: HNVXURHMJNHICL-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 163.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide (CID 139719816) is N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide is CN(CCc1ccc(NS(C)(=O)=O)cc1)Cc1cc(NCCc2ccc([N+](=O)[O-])cc2)c2cc(NS(C)(=O)=O)ccc2n1.

What is the InChIKey of N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide?

The InChIKey is HNVXURHMJNHICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O6S2/c1-34(17-15-22-4-8-23(9-5-22)32-42(2,38)39)20-25-19-29(30-16-14-21-6-11-26(12-7-21)35(36)37)27-18-24(33-43(3,40)41)10-13-28(27)31-25/h4-13,18-19,32-33H,14-17,20H2,1-3H3,(H,30,31).

What are the key properties of N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide?

N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 626.76 g/mol, XLogP of 4.22, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[6-(methanesulfonamido)-4-[2-(4-nitrophenyl)ethylamino]quinolin-2-yl]methyl-methylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 139719816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).