[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate

C20H17N3O9S — CID 3839124

IUPAC[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
SMILESCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O9S/c1-21-18(24)13(19(25)22(2)20(21)26)10-12-8-9-15(16(11-12)31-3)32-33(29,30)17-7-5-4-6-14(17)23(27)28/h4-11H,1-3H3
InChIKeyQRHJCJOTZUONRN-UHFFFAOYSA-N
MW475.44 g/mol
LogP1.80
Rot. Bonds6

About [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate

[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate (PubChem CID 3839124) has the molecular formula C20H17N3O9S and a molecular weight of 475.44 g/mol. Its IUPAC name is [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
PubChem CID3839124
Molecular FormulaC20H17N3O9S
Molecular Weight475.44 g/mol
Exact Mass475.07
IUPAC Name[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
SMILESCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O9S/c1-21-18(24)13(19(25)22(2)20(21)26)10-12-8-9-15(16(11-12)31-3)32-33(29,30)17-7-5-4-6-14(17)23(27)28/h4-11H,1-3H3
InChIKeyQRHJCJOTZUONRN-UHFFFAOYSA-N
XLogP1.80
TPSA153.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate (CID 3839124) is [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate is COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
The InChIKey is QRHJCJOTZUONRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O9S/c1-21-18(24)13(19(25)22(2)20(21)26)10-12-8-9-15(16(11-12)31-3)32-33(29,30)17-7-5-4-6-14(17)23(27)28/h4-11H,1-3H3.
What are the key properties of [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate has a molecular weight of 475.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 3839124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).