methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate

C15H13N3O8S — CID 18363996

IUPACmethyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate
SMILESCOC(=O)CNc1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O8S/c1-26-15(19)9-16-11-4-2-3-5-13(11)27(24,25)14-7-6-10(17(20)21)8-12(14)18(22)23/h2-8,16H,9H2,1H3
InChIKeyARLZVFDRBGPEEH-UHFFFAOYSA-N
MW395.35 g/mol
LogP1.92
Rot. Bonds7

About methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate

methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate (PubChem CID 18363996) has the molecular formula C15H13N3O8S and a molecular weight of 395.35 g/mol. Its IUPAC name is methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate
PubChem CID18363996
Molecular FormulaC15H13N3O8S
Molecular Weight395.35 g/mol
Exact Mass395.04
IUPAC Namemethyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate
SMILESCOC(=O)CNc1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O8S/c1-26-15(19)9-16-11-4-2-3-5-13(11)27(24,25)14-7-6-10(17(20)21)8-12(14)18(22)23/h2-8,16H,9H2,1H3
InChIKeyARLZVFDRBGPEEH-UHFFFAOYSA-N
XLogP1.92
TPSA158.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone
CID 87931041
methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate
CID 22303709
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520
iodo 2,4-dinitrobenzenesulfonate
CID 141193318
2-(2,4-dinitrophenyl)sulfonylnaphthalene
CID 3090496
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate
CID 135329160
2-(2,4-dinitroanilino)acetate
CID 4738135
2-(2,4-dinitroanilino)-N-methylacetamide
CID 60647475
methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate
CID 23274961
N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
CID 163650882
2-[2-(2-nitrophenyl)sulfonylanilino]-N-pyridin-3-ylacetamide
CID 22303708

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate?
The IUPAC name of methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate (CID 18363996) is methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate.
What is the SMILES notation for methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate?
The canonical SMILES for methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate is COC(=O)CNc1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate?
The InChIKey is ARLZVFDRBGPEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O8S/c1-26-15(19)9-16-11-4-2-3-5-13(11)27(24,25)14-7-6-10(17(20)21)8-12(14)18(22)23/h2-8,16H,9H2,1H3.
What are the key properties of methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate?
methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate has a molecular weight of 395.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate is sourced from PubChem (CID 18363996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).