ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate

C16H16N2O6S — CID 28636555

IUPACethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N2O6S/c1-2-24-16(19)13-6-4-7-14(10-13)17-25(22,23)11-12-5-3-8-15(9-12)18(20)21/h3-10,17H,2,11H2,1H3
InChIKeyOONILGMOLOPTBU-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.71
Rot. Bonds7

About ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate

ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate (PubChem CID 28636555) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate
PubChem CID28636555
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Nameethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N2O6S/c1-2-24-16(19)13-6-4-7-14(10-13)17-25(22,23)11-12-5-3-8-15(9-12)18(20)21/h3-10,17H,2,11H2,1H3
InChIKeyOONILGMOLOPTBU-UHFFFAOYSA-N
XLogP2.71
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.71
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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Related Compounds

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CID 2582139
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CID 891541
(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate
CID 3916843
ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate
CID 86596855
1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 92682818
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 965891
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 46778123
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92683075
N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide
CID 43909414
N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)methanesulfonamide
CID 38007901

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate?
The IUPAC name of ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate (CID 28636555) is ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate?
The InChIKey is OONILGMOLOPTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-2-24-16(19)13-6-4-7-14(10-13)17-25(22,23)11-12-5-3-8-15(9-12)18(20)21/h3-10,17H,2,11H2,1H3.
What are the key properties of ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate?
ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate has a molecular weight of 364.38 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate is sourced from PubChem (CID 28636555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).