N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide

C28H22F7N3O4S2 — CID 123147976

About N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide (PubChem CID 123147976) has the molecular formula C28H22F7N3O4S2 and a molecular weight of 661.62 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
• PubChem CID: 123147976
• Molecular Formula: C28H22F7N3O4S2
• Molecular Weight: 661.62 g/mol
• Exact Mass: 661.09
• IUPAC Name: N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
• SMILES: O=C(CC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)NCc1nc2ccccc2s1
• InChI: InChI=1S/C28H22F7N3O4S2/c29-18-7-10-20(11-8-18)44(41,42)38-19(14-24(39)36-15-25-37-21-3-1-2-4-23(21)43-25)9-5-16-13-17(6-12-22(16)38)26(40,27(30,31)32)28(33,34)35/h1-4,6-8,10-13,19,40H,5,9,14-15H2,(H,36,39)
• InChIKey: YIKLLLFGZQYTTL-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide?

The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide (CID 123147976) is N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide?

The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide is O=C(CC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)NCc1nc2ccccc2s1.

What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide?

The InChIKey is YIKLLLFGZQYTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F7N3O4S2/c29-18-7-10-20(11-8-18)44(41,42)38-19(14-24(39)36-15-25-37-21-3-1-2-4-23(21)43-25)9-5-16-13-17(6-12-22(16)38)26(40,27(30,31)32)28(33,34)35/h1-4,6-8,10-13,19,40H,5,9,14-15H2,(H,36,39).

What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide?

N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide has a molecular weight of 661.62 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide is sourced from PubChem (CID 123147976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).