1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide

C24H21N3O3S2 — CID 55434379

About 1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide

1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 55434379) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
• PubChem CID: 55434379
• Molecular Formula: C24H21N3O3S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.10
• IUPAC Name: 1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
• SMILES: CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cccc(-c4nc5ccccc5s4)c3)ccc21
• InChI: InChI=1S/C24H21N3O3S2/c1-16(28)27-13-5-7-17-15-20(11-12-22(17)27)32(29,30)26-19-8-4-6-18(14-19)24-25-21-9-2-3-10-23(21)31-24/h2-4,6,8-12,14-15,26H,5,7,13H2,1H3
• InChIKey: KXSJCUNLFYNAOU-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?

The IUPAC name of 1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 55434379) is 1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide.

What is the SMILES notation for 1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?

The canonical SMILES for 1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide is CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cccc(-c4nc5ccccc5s4)c3)ccc21.

What is the InChIKey of 1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?

The InChIKey is KXSJCUNLFYNAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-16(28)27-13-5-7-17-15-20(11-12-22(17)27)32(29,30)26-19-8-4-6-18(14-19)24-25-21-9-2-3-10-23(21)31-24/h2-4,6,8-12,14-15,26H,5,7,13H2,1H3.

What are the key properties of 1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?

1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 463.58 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 55434379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).