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

C14H12N2O6S — CID 721284

IUPACmethyl 2-[(4-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O6S/c1-22-14(17)12-4-2-3-5-13(12)15-23(20,21)11-8-6-10(7-9-11)16(18)19/h2-9,15H,1H3
InChIKeyBHTHFWDQFSDSFM-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.18
Rot. Bonds5

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

methyl 2-[(4-nitrophenyl)sulfonylamino]benzoate (PubChem CID 721284) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is methyl 2-[(4-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-nitrophenyl)sulfonylamino]benzoate
PubChem CID721284
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Namemethyl 2-[(4-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O6S/c1-22-14(17)12-4-2-3-5-13(12)15-23(20,21)11-8-6-10(7-9-11)16(18)19/h2-9,15H,1H3
InChIKeyBHTHFWDQFSDSFM-UHFFFAOYSA-N
XLogP2.18
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.18
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-[(4-nitrophenyl)sulfonylamino]benzoate (CID 721284) is methyl 2-[(4-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[(4-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[(4-nitrophenyl)sulfonylamino]benzoate is COC(=O)c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[(4-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is BHTHFWDQFSDSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c1-22-14(17)12-4-2-3-5-13(12)15-23(20,21)11-8-6-10(7-9-11)16(18)19/h2-9,15H,1H3.
What are the key properties of methyl 2-[(4-nitrophenyl)sulfonylamino]benzoate?
methyl 2-[(4-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 336.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 721284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).