1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid

C18H23NO2S — CID 23797361

IUPAC1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid
SMILESO=S(O)c1cc2c3c(c1)C1CCCC1CN3CC1CCCC21
InChIInChI=1S/C18H23NO2S/c20-22(21)13-7-16-14-5-1-3-11(14)9-19-10-12-4-2-6-15(12)17(8-13)18(16)19/h7-8,11-12,14-15H,1-6,9-10H2,(H,20,21)
InChIKeyLUFVQHJROFSHIE-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.87
Rot. Bonds1

About 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid

1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid (PubChem CID 23797361) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid.

Molecular Properties

Compound Name1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid
PubChem CID23797361
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid
SMILESO=S(O)c1cc2c3c(c1)C1CCCC1CN3CC1CCCC21
InChIInChI=1S/C18H23NO2S/c20-22(21)13-7-16-14-5-1-3-11(14)9-19-10-12-4-2-6-15(12)17(8-13)18(16)19/h7-8,11-12,14-15H,1-6,9-10H2,(H,20,21)
InChIKeyLUFVQHJROFSHIE-UHFFFAOYSA-N
XLogP3.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid?
The IUPAC name of 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid (CID 23797361) is 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid.
What is the SMILES notation for 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid?
The canonical SMILES for 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid is O=S(O)c1cc2c3c(c1)C1CCCC1CN3CC1CCCC21.
What is the InChIKey of 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid?
The InChIKey is LUFVQHJROFSHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c20-22(21)13-7-16-14-5-1-3-11(14)9-19-10-12-4-2-6-15(12)17(8-13)18(16)19/h7-8,11-12,14-15H,1-6,9-10H2,(H,20,21).
What are the key properties of 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid?
1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid has a molecular weight of 317.45 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid is sourced from PubChem (CID 23797361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).