(1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C23H22F6N2O5S — CID 157046300

About (1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 157046300) has the molecular formula C23H22F6N2O5S and a molecular weight of 552.49 g/mol. Its IUPAC name is (1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 157046300
• Molecular Formula: C23H22F6N2O5S
• Molecular Weight: 552.49 g/mol
• Exact Mass: 552.12
• IUPAC Name: (1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: CCS(=O)(=O)c1ccc2c(c1)CCN(C(C)=O)[C@@H]2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C23H22F6N2O5S/c1-3-37(35,36)17-8-9-18-14(12-17)10-11-31(13(2)32)19(18)20(33)30-16-6-4-15(5-7-16)21(34,22(24,25)26)23(27,28)29/h4-9,12,19,34H,3,10-11H2,1-2H3,(H,30,33)/t19-/m0/s1
• InChIKey: PSXLNOBZVCFYBO-IBGZPJMESA-N
• XLogP: 3.88
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of (1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 157046300) is (1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for (1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for (1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCS(=O)(=O)c1ccc2c(c1)CCN(C(C)=O)[C@@H]2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of (1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is PSXLNOBZVCFYBO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22F6N2O5S/c1-3-37(35,36)17-8-9-18-14(12-17)10-11-31(13(2)32)19(18)20(33)30-16-6-4-15(5-7-16)21(34,22(24,25)26)23(27,28)29/h4-9,12,19,34H,3,10-11H2,1-2H3,(H,30,33)/t19-/m0/s1.

What are the key properties of (1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

(1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 552.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 157046300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).