methyl 4-[(2-azidophenyl)sulfonylamino]benzoate

C14H12N4O4S — CID 102236482

IUPACmethyl 4-[(2-azidophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccccc2N=[N+]=[N-])cc1
InChIInChI=1S/C14H12N4O4S/c1-22-14(19)10-6-8-11(9-7-10)17-23(20,21)13-5-3-2-4-12(13)16-18-15/h2-9,17H,1H3
InChIKeyVXJGXNIAVPQEHB-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.22
Rot. Bonds5

About methyl 4-[(2-azidophenyl)sulfonylamino]benzoate

methyl 4-[(2-azidophenyl)sulfonylamino]benzoate (PubChem CID 102236482) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is methyl 4-[(2-azidophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-azidophenyl)sulfonylamino]benzoate
PubChem CID102236482
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Namemethyl 4-[(2-azidophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccccc2N=[N+]=[N-])cc1
InChIInChI=1S/C14H12N4O4S/c1-22-14(19)10-6-8-11(9-7-10)17-23(20,21)13-5-3-2-4-12(13)16-18-15/h2-9,17H,1H3
InChIKeyVXJGXNIAVPQEHB-UHFFFAOYSA-N
XLogP3.22
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
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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Related Compounds

methyl 4-[(2-aminophenyl)sulfonylamino]benzoate
CID 28590095
methyl 4-[(2-azidobenzoyl)amino]benzoate
CID 102433026
methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate
CID 166437290
methyl 2-(phenylsulfamoyl)benzoate
CID 7939210
methyl 3-azido-4-hydroxybenzoate
CID 62706001
2-azido-N-diazobenzenesulfonamide
CID 57280224
methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate
CID 175695375
methane;methyl 3-azido-4-methylbenzoate
CID 167548243
methyl 4-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 669173
methyl 2-azidosulfonylbenzoate
CID 25128429
methyl benzoate azide
CID 161139797
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-azidophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-[(2-azidophenyl)sulfonylamino]benzoate (CID 102236482) is methyl 4-[(2-azidophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-azidophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[(2-azidophenyl)sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2ccccc2N=[N+]=[N-])cc1.
What is the InChIKey of methyl 4-[(2-azidophenyl)sulfonylamino]benzoate?
The InChIKey is VXJGXNIAVPQEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S/c1-22-14(19)10-6-8-11(9-7-10)17-23(20,21)13-5-3-2-4-12(13)16-18-15/h2-9,17H,1H3.
What are the key properties of methyl 4-[(2-azidophenyl)sulfonylamino]benzoate?
methyl 4-[(2-azidophenyl)sulfonylamino]benzoate has a molecular weight of 332.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-azidophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 102236482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).