ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate

C17H17N3O8S — CID 100523249

IUPACethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O8S/c1-3-28-17(21)11-18(16-10-14(20(24)25)8-7-12(16)2)29(26,27)15-6-4-5-13(9-15)19(22)23/h4-10H,3,11H2,1-2H3
InChIKeyXBIACJXEWUMRFC-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.57
Rot. Bonds8

About ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate

ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate (PubChem CID 100523249) has the molecular formula C17H17N3O8S and a molecular weight of 423.40 g/mol. Its IUPAC name is ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
PubChem CID100523249
Molecular FormulaC17H17N3O8S
Molecular Weight423.40 g/mol
Exact Mass423.07
IUPAC Nameethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O8S/c1-3-28-17(21)11-18(16-10-14(20(24)25)8-7-12(16)2)29(26,27)15-6-4-5-13(9-15)19(22)23/h4-10H,3,11H2,1-2H3
InChIKeyXBIACJXEWUMRFC-UHFFFAOYSA-N
XLogP2.57
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate
CID 100513871
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate
CID 100529557
ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate
CID 100522436
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100528396
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100536678
ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate
CID 100533956
N-(2-hydrazinyl-2-oxoethyl)-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889920
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide
CID 100528608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate?
The IUPAC name of ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate (CID 100523249) is ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate.
What is the SMILES notation for ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate?
The canonical SMILES for ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate is CCOC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate?
The InChIKey is XBIACJXEWUMRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O8S/c1-3-28-17(21)11-18(16-10-14(20(24)25)8-7-12(16)2)29(26,27)15-6-4-5-13(9-15)19(22)23/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate?
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate has a molecular weight of 423.40 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 100523249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).