2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C44H41ClF3N7O7S4 — CID 73295915

About 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 73295915) has the molecular formula C44H41ClF3N7O7S4 and a molecular weight of 1000.57 g/mol. Its IUPAC name is 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 73295915
• Molecular Formula: C44H41ClF3N7O7S4
• Molecular Weight: 1000.57 g/mol
• Exact Mass: 999.16
• IUPAC Name: 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)Cl)c1)c1cccc(N2CCc3cccc(C(=O)Nc4nc5ccc(F)cc5s4)c3C2)n1
• InChI: InChI=1S/C44H41ClF3N7O7S4/c45-44(47,48)65(58,59)39-25-32(13-15-36(39)49-30(17-18-54-20-22-62-23-21-54)27-63-31-7-2-1-3-8-31)66(60,61)53-42(57)37-10-5-11-40(50-37)55-19-16-28-6-4-9-33(34(28)26-55)41(56)52-43-51-35-14-12-29(46)24-38(35)64-43/h1-15,24-25,30,49H,16-23,26-27H2,(H,53,57)(H,51,52,56)/t30-/m1/s1
• InChIKey: MXGRPXRSCYMINQ-SSEXGKCCSA-N
• XLogP: 7.62
• TPSA: 180.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.57
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 73295915) is 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)Cl)c1)c1cccc(N2CCc3cccc(C(=O)Nc4nc5ccc(F)cc5s4)c3C2)n1.

What is the InChIKey of 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is MXGRPXRSCYMINQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C44H41ClF3N7O7S4/c45-44(47,48)65(58,59)39-25-32(13-15-36(39)49-30(17-18-54-20-22-62-23-21-54)27-63-31-7-2-1-3-8-31)66(60,61)53-42(57)37-10-5-11-40(50-37)55-19-16-28-6-4-9-33(34(28)26-55)41(56)52-43-51-35-14-12-29(46)24-38(35)64-43/h1-15,24-25,30,49H,16-23,26-27H2,(H,53,57)(H,51,52,56)/t30-/m1/s1.

What are the key properties of 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1000.57 g/mol, XLogP of 7.62, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 73295915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).