4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

C28H22FN3O4S2 — CID 44949177

About 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 44949177) has the molecular formula C28H22FN3O4S2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 44949177
• Molecular Formula: C28H22FN3O4S2
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.10
• IUPAC Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• SMILES: O=C(c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N(Cc1ccco1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C28H22FN3O4S2/c29-21-11-14-24-26(17-21)37-28(30-24)31(18-22-7-4-16-36-22)27(33)20-9-12-23(13-10-20)38(34,35)32-15-3-6-19-5-1-2-8-25(19)32/h1-2,4-5,7-14,16-17H,3,6,15,18H2
• InChIKey: IDJOCLCWKNELHG-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (CID 44949177) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is O=C(c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N(Cc1ccco1)c1nc2ccc(F)cc2s1.

What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The InChIKey is IDJOCLCWKNELHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O4S2/c29-21-11-14-24-26(17-21)37-28(30-24)31(18-22-7-4-16-36-22)27(33)20-9-12-23(13-10-20)38(34,35)32-15-3-6-19-5-1-2-8-25(19)32/h1-2,4-5,7-14,16-17H,3,6,15,18H2.

What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 547.63 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 44949177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).