3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C18H15NO3S — CID 934586

IUPAC3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCOc1cccc(CN2c3cccc4cccc(c34)S2(=O)=O)c1
InChIInChI=1S/C18H15NO3S/c1-22-15-8-2-5-13(11-15)12-19-16-9-3-6-14-7-4-10-17(18(14)16)23(19,20)21/h2-11H,12H2,1H3
InChIKeyNFQOQLNPERUKCK-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.56
Rot. Bonds3

About 3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 934586) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID934586
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCOc1cccc(CN2c3cccc4cccc(c34)S2(=O)=O)c1
InChIInChI=1S/C18H15NO3S/c1-22-15-8-2-5-13(11-15)12-19-16-9-3-6-14-7-4-10-17(18(14)16)23(19,20)21/h2-11H,12H2,1H3
InChIKeyNFQOQLNPERUKCK-UHFFFAOYSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 934586) is 3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is COc1cccc(CN2c3cccc4cccc(c34)S2(=O)=O)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is NFQOQLNPERUKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-22-15-8-2-5-13(11-15)12-19-16-9-3-6-14-7-4-10-17(18(14)16)23(19,20)21/h2-11H,12H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 325.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 934586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).