[2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate

C23H27NO7S — CID 66791379

IUPAC[2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3CCC4CCCCC4C3OC(=O)O)cc2)cc1
InChIInChI=1S/C23H27NO7S/c1-29-17-6-8-18(9-7-17)30-19-10-12-20(13-11-19)32(27,28)24-15-14-16-4-2-3-5-21(16)22(24)31-23(25)26/h6-13,16,21-22H,2-5,14-15H2,1H3,(H,25,26)
InChIKeyOHKKMIVUMYDJFV-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.71
Rot. Bonds6

About [2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate

[2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate (PubChem CID 66791379) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate
PubChem CID66791379
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Name[2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3CCC4CCCCC4C3OC(=O)O)cc2)cc1
InChIInChI=1S/C23H27NO7S/c1-29-17-6-8-18(9-7-17)30-19-10-12-20(13-11-19)32(27,28)24-15-14-16-4-2-3-5-21(16)22(24)31-23(25)26/h6-13,16,21-22H,2-5,14-15H2,1H3,(H,25,26)
InChIKeyOHKKMIVUMYDJFV-UHFFFAOYSA-N
XLogP4.71
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate?
The IUPAC name of [2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate (CID 66791379) is [2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate.
What is the SMILES notation for [2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate?
The canonical SMILES for [2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate is COc1ccc(Oc2ccc(S(=O)(=O)N3CCC4CCCCC4C3OC(=O)O)cc2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate?
The InChIKey is OHKKMIVUMYDJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-29-17-6-8-18(9-7-17)30-19-10-12-20(13-11-19)32(27,28)24-15-14-16-4-2-3-5-21(16)22(24)31-23(25)26/h6-13,16,21-22H,2-5,14-15H2,1H3,(H,25,26).
What are the key properties of [2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate?
[2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate has a molecular weight of 461.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl] hydrogen carbonate is sourced from PubChem (CID 66791379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).