6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide)

C70H68ClF9N12O9S3 — CID 159546958

About 6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide)

6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide) (PubChem CID 159546958) has the molecular formula C70H68ClF9N12O9S3 and a molecular weight of 1524.02 g/mol. Its IUPAC name is 6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide).

Molecular Properties

• Compound Name: 6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide)
• PubChem CID: 159546958
• Molecular Formula: C70H68ClF9N12O9S3
• Molecular Weight: 1524.02 g/mol
• Exact Mass: 1522.39
• IUPAC Name: 6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide)
• SMILES: C.CNS(=O)(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)CCC(=O)C3)ncc1C(F)(F)F.CNS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)CCC(=O)C3)ncc1C(F)(F)F.Nc1ccc2c(c1)CCC(=O)C2
• InChI: InChI=1S/2C23H21F3N4O3S.C13H11ClF3N3O2S.C10H11NO.CH4/c2*1-27-34(32,33)21-5-3-2-4-19(21)30-20-12-22(28-13-18(20)23(24,25)26)29-16-8-6-15-11-17(31)9-7-14(15)10-16;1-18-23(21,22)11-5-3-2-4-9(11)20-10-6-12(14)19-7-8(10)13(15,16)17;11-9-3-1-8-6-10(12)4-2-7(8)5-9;/h2*2-6,8,10,12-13,27H,7,9,11H2,1H3,(H2,28,29,30);2-7,18H,1H3,(H,19,20);1,3,5H,2,4,6,11H2;1H4
• InChIKey: MEXOBGQGGPGFRF-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 314.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1524.02
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide)?

The IUPAC name of 6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide) (CID 159546958) is 6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide).

What is the SMILES notation for 6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide)?

The canonical SMILES for 6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide) is C.CNS(=O)(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)CCC(=O)C3)ncc1C(F)(F)F.CNS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)CCC(=O)C3)ncc1C(F)(F)F.Nc1ccc2c(c1)CCC(=O)C2.

What is the InChIKey of 6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide)?

The InChIKey is MEXOBGQGGPGFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21F3N4O3S.C13H11ClF3N3O2S.C10H11NO.CH4/c2*1-27-34(32,33)21-5-3-2-4-19(21)30-20-12-22(28-13-18(20)23(24,25)26)29-16-8-6-15-11-17(31)9-7-14(15)10-16;1-18-23(21,22)11-5-3-2-4-9(11)20-10-6-12(14)19-7-8(10)13(15,16)17;11-9-3-1-8-6-10(12)4-2-7(8)5-9;/h2*2-6,8,10,12-13,27H,7,9,11H2,1H3,(H2,28,29,30);2-7,18H,1H3,(H,19,20);1,3,5H,2,4,6,11H2;1H4.

What are the key properties of 6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide)?

6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide) has a molecular weight of 1524.02 g/mol, XLogP of 14.48, 16 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3,4-dihydro-1H-naphthalen-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;methane;bis(N-methyl-2-[[2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide) is sourced from PubChem (CID 159546958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).