[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate

C22H19FN2O5S — CID 69443517

IUPAC[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
SMILESNC(=O)O[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN2O5S/c23-16-5-7-17(8-6-16)29-18-9-11-19(12-10-18)31(27,28)25-14-13-15-3-1-2-4-20(15)21(25)30-22(24)26/h1-12,21H,13-14H2,(H2,24,26)/t21-/m0/s1
InChIKeyBAYQQXYBENQTLH-NRFANRHFSA-N
MW442.47 g/mol
LogP3.96
Rot. Bonds5

About [(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate

[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate (PubChem CID 69443517) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is [(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate.

Molecular Properties

Compound Name[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
PubChem CID69443517
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC Name[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
SMILESNC(=O)O[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN2O5S/c23-16-5-7-17(8-6-16)29-18-9-11-19(12-10-18)31(27,28)25-14-13-15-3-1-2-4-20(15)21(25)30-22(24)26/h1-12,21H,13-14H2,(H2,24,26)/t21-/m0/s1
InChIKeyBAYQQXYBENQTLH-NRFANRHFSA-N
XLogP3.96
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69440491
[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87788534
[(1R)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87788508
[(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69439727
[2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69440532
[2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87188043
[2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] hydrogen carbonate
CID 66879194
[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid
CID 140516727
[(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69441033
[2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87793978
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53012593
[(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87794286

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The IUPAC name of [(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate (CID 69443517) is [(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate.
What is the SMILES notation for [(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The canonical SMILES for [(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate is NC(=O)O[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of [(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The InChIKey is BAYQQXYBENQTLH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c23-16-5-7-17(8-6-16)29-18-9-11-19(12-10-18)31(27,28)25-14-13-15-3-1-2-4-20(15)21(25)30-22(24)26/h1-12,21H,13-14H2,(H2,24,26)/t21-/m0/s1.
What are the key properties of [(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate has a molecular weight of 442.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate is sourced from PubChem (CID 69443517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).