[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid

C23H19F3N2O6S — CID 140516727

About [2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid

[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid (PubChem CID 140516727) has the molecular formula C23H19F3N2O6S and a molecular weight of 508.47 g/mol. Its IUPAC name is [2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid
• PubChem CID: 140516727
• Molecular Formula: C23H19F3N2O6S
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.09
• IUPAC Name: [2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid
• SMILES: O=C(O)NC1c2ccccc2CCN1S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C23H19F3N2O6S/c24-23(25,26)34-18-7-5-16(6-8-18)33-17-9-11-19(12-10-17)35(31,32)28-14-13-15-3-1-2-4-20(15)21(28)27-22(29)30/h1-12,21,27H,13-14H2,(H,29,30)
• InChIKey: YKOSSTLOXYLBDJ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid?

The IUPAC name of [2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid (CID 140516727) is [2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid.

What is the SMILES notation for [2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid?

The canonical SMILES for [2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid is O=C(O)NC1c2ccccc2CCN1S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of [2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid?

The InChIKey is YKOSSTLOXYLBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O6S/c24-23(25,26)34-18-7-5-16(6-8-18)33-17-9-11-19(12-10-17)35(31,32)28-14-13-15-3-1-2-4-20(15)21(28)27-22(29)30/h1-12,21,27H,13-14H2,(H,29,30).

What are the key properties of [2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid?

[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid has a molecular weight of 508.47 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid is sourced from PubChem (CID 140516727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).