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

C23H22N2O6S — CID 69440491

IUPAC[(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4[C@H]3OC(N)=O)cc2)cc1
InChIInChI=1S/C23H22N2O6S/c1-29-17-6-8-18(9-7-17)30-19-10-12-20(13-11-19)32(27,28)25-15-14-16-4-2-3-5-21(16)22(25)31-23(24)26/h2-13,22H,14-15H2,1H3,(H2,24,26)/t22-/m1/s1
InChIKeyPDAYDHMOCQLGAC-JOCHJYFZSA-N
MW454.50 g/mol
LogP3.83
Rot. Bonds6

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

[(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate (PubChem CID 69440491) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is [(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate.

Molecular Properties

Compound Name[(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
PubChem CID69440491
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name[(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4[C@H]3OC(N)=O)cc2)cc1
InChIInChI=1S/C23H22N2O6S/c1-29-17-6-8-18(9-7-17)30-19-10-12-20(13-11-19)32(27,28)25-15-14-16-4-2-3-5-21(16)22(25)31-23(24)26/h2-13,22H,14-15H2,1H3,(H2,24,26)/t22-/m1/s1
InChIKeyPDAYDHMOCQLGAC-JOCHJYFZSA-N
XLogP3.83
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69443517
[(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69439727
[(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
[2-[[6-(3-acetamidophenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69440532
(1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58955005
[(2R)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-2-yl] carbamate
CID 22941889
[2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87793978
[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid
CID 140516727
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53012593
[(1R)-2-[4-(4-chlorophenoxy)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69441033
4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 57422408

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The IUPAC name of [(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate (CID 69440491) is [(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate.
What is the SMILES notation for [(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The canonical SMILES for [(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate is COc1ccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4[C@H]3OC(N)=O)cc2)cc1.
What is the InChIKey of [(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The InChIKey is PDAYDHMOCQLGAC-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-29-17-6-8-18(9-7-17)30-19-10-12-20(13-11-19)32(27,28)25-15-14-16-4-2-3-5-21(16)22(25)31-23(24)26/h2-13,22H,14-15H2,1H3,(H2,24,26)/t22-/m1/s1.
What are the key properties of [(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
[(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate has a molecular weight of 454.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate is sourced from PubChem (CID 69440491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).