2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid)

C24H28F6N4O6S — CID 22272534

About 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid)

2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid) (PubChem CID 22272534) has the molecular formula C24H28F6N4O6S and a molecular weight of 614.57 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 22272534
• Molecular Formula: C24H28F6N4O6S
• Molecular Weight: 614.57 g/mol
• Exact Mass: 614.16
• IUPAC Name: 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid)
• SMILES: Nc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1N1CCCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N4O2S.2C2HF3O2/c21-18-15-17(8-9-20(18)23-12-4-10-22-11-14-23)27(25,26)24-13-3-6-16-5-1-2-7-19(16)24;2*3-2(4,5)1(6)7/h1-2,5,7-9,15,22H,3-4,6,10-14,21H2;2*(H,6,7)
• InChIKey: OXPGVPJGNUTOIJ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 153.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.57
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid) (CID 22272534) is 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid) is Nc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1N1CCCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OXPGVPJGNUTOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.2C2HF3O2/c21-18-15-17(8-9-20(18)23-12-4-10-22-11-14-23)27(25,26)24-13-3-6-16-5-1-2-7-19(16)24;2*3-2(4,5)1(6)7/h1-2,5,7-9,15,22H,3-4,6,10-14,21H2;2*(H,6,7).

What are the key properties of 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid)?

2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 614.57 g/mol, XLogP of 3.48, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22272534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).