5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid

C16H19ClN4O4S — CID 159686295

IUPAC5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NN=CNC(=O)c1cc2c(Cl)ccc3c2n1CCCC=C3
InChIInChI=1S/C15H15ClN4O.CH4O3S/c16-12-6-5-10-4-2-1-3-7-20-13(8-11(12)14(10)20)15(21)18-9-19-17;1-5(2,3)4/h2,4-6,8-9H,1,3,7,17H2,(H,18,19,21);1H3,(H,2,3,4)
InChIKeyMVVMKHOORSHHAU-UHFFFAOYSA-N
MW398.87 g/mol
LogP2.24
Rot. Bonds2

About 5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid

5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid (PubChem CID 159686295) has the molecular formula C16H19ClN4O4S and a molecular weight of 398.87 g/mol. Its IUPAC name is 5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid
PubChem CID159686295
Molecular FormulaC16H19ClN4O4S
Molecular Weight398.87 g/mol
Exact Mass398.08
IUPAC Name5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NN=CNC(=O)c1cc2c(Cl)ccc3c2n1CCCC=C3
InChIInChI=1S/C15H15ClN4O.CH4O3S/c16-12-6-5-10-4-2-1-3-7-20-13(8-11(12)14(10)20)15(21)18-9-19-17;1-5(2,3)4/h2,4-6,8-9H,1,3,7,17H2,(H,18,19,21);1H3,(H,2,3,4)
InChIKeyMVVMKHOORSHHAU-UHFFFAOYSA-N
XLogP2.24
TPSA126.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid?
The IUPAC name of 5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid (CID 159686295) is 5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for 5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for 5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.NN=CNC(=O)c1cc2c(Cl)ccc3c2n1CCCC=C3.
What is the InChIKey of 5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid?
The InChIKey is MVVMKHOORSHHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O.CH4O3S/c16-12-6-5-10-4-2-1-3-7-20-13(8-11(12)14(10)20)15(21)18-9-19-17;1-5(2,3)4/h2,4-6,8-9H,1,3,7,17H2,(H,18,19,21);1H3,(H,2,3,4).
What are the key properties of 5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid?
5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid has a molecular weight of 398.87 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methanehydrazonoyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14),9-pentaene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 159686295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).