methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate

C11H14N4O4S — CID 86647414

IUPACmethyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate
SMILESCOC(=O)c1cc(CN=[N+]=[N-])cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C11H14N4O4S/c1-15(20(3,17)18)10-5-8(7-13-14-12)4-9(6-10)11(16)19-2/h4-6H,7H2,1-3H3
InChIKeyNOFJBUHOFOORBP-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.68
Rot. Bonds5

About methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate

methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate (PubChem CID 86647414) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate
PubChem CID86647414
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Namemethyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate
SMILESCOC(=O)c1cc(CN=[N+]=[N-])cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C11H14N4O4S/c1-15(20(3,17)18)10-5-8(7-13-14-12)4-9(6-10)11(16)19-2/h4-6H,7H2,1-3H3
InChIKeyNOFJBUHOFOORBP-UHFFFAOYSA-N
XLogP1.68
TPSA112.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate?
The IUPAC name of methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate (CID 86647414) is methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate.
What is the SMILES notation for methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate?
The canonical SMILES for methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate is COC(=O)c1cc(CN=[N+]=[N-])cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate?
The InChIKey is NOFJBUHOFOORBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-15(20(3,17)18)10-5-8(7-13-14-12)4-9(6-10)11(16)19-2/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate?
methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate has a molecular weight of 298.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 86647414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).