ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate

C16H14ClN3O8S — CID 50894192

IUPACethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O8S/c1-2-28-16(21)10-18(14-9-11(19(22)23)7-8-12(14)17)29(26,27)15-6-4-3-5-13(15)20(24)25/h3-9H,2,10H2,1H3
InChIKeyCEDNWPOWSRVQCY-UHFFFAOYSA-N
MW443.82 g/mol
LogP2.91
Rot. Bonds8

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

ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate (PubChem CID 50894192) has the molecular formula C16H14ClN3O8S and a molecular weight of 443.82 g/mol. Its IUPAC name is ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate
PubChem CID50894192
Molecular FormulaC16H14ClN3O8S
Molecular Weight443.82 g/mol
Exact Mass443.02
IUPAC Nameethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O8S/c1-2-28-16(21)10-18(14-9-11(19(22)23)7-8-12(14)17)29(26,27)15-6-4-3-5-13(15)20(24)25/h3-9H,2,10H2,1H3
InChIKeyCEDNWPOWSRVQCY-UHFFFAOYSA-N
XLogP2.91
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.82
LogP ≤ 52.91
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-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100536678
ethyl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890076
ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50889932
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate
CID 100513871
N-(2-hydrazinyl-2-oxoethyl)-2-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 50895365
methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate
CID 50894037
ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 91730126
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50893192
2-(2-chloro-N-methylsulfonyl-5-nitroanilino)acetamide
CID 50893899
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate?
The IUPAC name of ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate (CID 50894192) is ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate.
What is the SMILES notation for ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate?
The canonical SMILES for ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate is CCOC(=O)CN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate?
The InChIKey is CEDNWPOWSRVQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O8S/c1-2-28-16(21)10-18(14-9-11(19(22)23)7-8-12(14)17)29(26,27)15-6-4-3-5-13(15)20(24)25/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate?
ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate has a molecular weight of 443.82 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 50894192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).