methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate

C14H12N2O4S — CID 682545

IUPACmethyl 4-[(2-nitrophenyl)sulfanylamino]benzoate
SMILESCOC(=O)c1ccc(NSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4S/c1-20-14(17)10-6-8-11(9-7-10)15-21-13-5-3-2-4-12(13)16(18)19/h2-9,15H,1H3
InChIKeyBROHOKDBKPSZNX-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.50
Rot. Bonds5

About methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate

methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate (PubChem CID 682545) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-nitrophenyl)sulfanylamino]benzoate
PubChem CID682545
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Namemethyl 4-[(2-nitrophenyl)sulfanylamino]benzoate
SMILESCOC(=O)c1ccc(NSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4S/c1-20-14(17)10-6-8-11(9-7-10)15-21-13-5-3-2-4-12(13)16(18)19/h2-9,15H,1H3
InChIKeyBROHOKDBKPSZNX-UHFFFAOYSA-N
XLogP3.50
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate?
The IUPAC name of methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate (CID 682545) is methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate?
The canonical SMILES for methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate is COC(=O)c1ccc(NSc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate?
The InChIKey is BROHOKDBKPSZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-20-14(17)10-6-8-11(9-7-10)15-21-13-5-3-2-4-12(13)16(18)19/h2-9,15H,1H3.
What are the key properties of methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate?
methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate has a molecular weight of 304.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate is sourced from PubChem (CID 682545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).