methyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate

C11H11N3O5S — CID 87243000

IUPACmethyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate
SMILESCOS(=O)(=O)C[C@@H]1Cn2c(=O)cnc3ccc(=O)n1c32
InChIInChI=1S/C11H11N3O5S/c1-19-20(17,18)6-7-5-13-10(16)4-12-8-2-3-9(15)14(7)11(8)13/h2-4,7H,5-6H2,1H3/t7-/m0/s1
InChIKeyPPFWVDPMEUQBQE-ZETCQYMHSA-N
MW297.29 g/mol
LogP-0.91
Rot. Bonds3

About methyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate

methyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate (PubChem CID 87243000) has the molecular formula C11H11N3O5S and a molecular weight of 297.29 g/mol. Its IUPAC name is methyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate
PubChem CID87243000
Molecular FormulaC11H11N3O5S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Namemethyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate
SMILESCOS(=O)(=O)C[C@@H]1Cn2c(=O)cnc3ccc(=O)n1c32
InChIInChI=1S/C11H11N3O5S/c1-19-20(17,18)6-7-5-13-10(16)4-12-8-2-3-9(15)14(7)11(8)13/h2-4,7H,5-6H2,1H3/t7-/m0/s1
InChIKeyPPFWVDPMEUQBQE-ZETCQYMHSA-N
XLogP-0.91
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate?
The IUPAC name of methyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate (CID 87243000) is methyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate.
What is the SMILES notation for methyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate?
The canonical SMILES for methyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate is COS(=O)(=O)C[C@@H]1Cn2c(=O)cnc3ccc(=O)n1c32.
What is the InChIKey of methyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate?
The InChIKey is PPFWVDPMEUQBQE-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11N3O5S/c1-19-20(17,18)6-7-5-13-10(16)4-12-8-2-3-9(15)14(7)11(8)13/h2-4,7H,5-6H2,1H3/t7-/m0/s1.
What are the key properties of methyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate?
methyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate has a molecular weight of 297.29 g/mol, XLogP of -0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methanesulfonate is sourced from PubChem (CID 87243000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).