3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C31H32Cl2F3N5O5S — CID 162311073

About 3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 162311073) has the molecular formula C31H32Cl2F3N5O5S and a molecular weight of 714.59 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 162311073
• Molecular Formula: C31H32Cl2F3N5O5S
• Molecular Weight: 714.59 g/mol
• Exact Mass: 713.15
• IUPAC Name: 3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(Nc2nc(NCC3CCC(CNS(=O)(=O)c4cc(Cl)cc(Cl)c4)CC3)nc3ccccc23)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H31Cl2N5O3S.C2HF3O2/c1-39-24-6-4-5-23(16-24)34-28-26-7-2-3-8-27(26)35-29(36-28)32-17-19-9-11-20(12-10-19)18-33-40(37,38)25-14-21(30)13-22(31)15-25;3-2(4,5)1(6)7/h2-8,13-16,19-20,33H,9-12,17-18H2,1H3,(H2,32,34,35,36);(H,6,7)
• InChIKey: ACYRSYAGGNXFSF-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 142.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.59
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 162311073) is 3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cccc(Nc2nc(NCC3CCC(CNS(=O)(=O)c4cc(Cl)cc(Cl)c4)CC3)nc3ccccc23)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is ACYRSYAGGNXFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N5O3S.C2HF3O2/c1-39-24-6-4-5-23(16-24)34-28-26-7-2-3-8-27(26)35-29(36-28)32-17-19-9-11-20(12-10-19)18-33-40(37,38)25-14-21(30)13-22(31)15-25;3-2(4,5)1(6)7/h2-8,13-16,19-20,33H,9-12,17-18H2,1H3,(H2,32,34,35,36);(H,6,7).

What are the key properties of 3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 714.59 g/mol, XLogP of 7.52, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162311073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).