ethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate

C17H14ClF3N2O6S — CID 50893650

IUPACethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClF3N2O6S/c1-2-29-16(24)10-22(14-9-11(17(19,20)21)7-8-12(14)18)30(27,28)15-6-4-3-5-13(15)23(25)26/h3-9H,2,10H2,1H3
InChIKeySONKXZPBFDODSE-UHFFFAOYSA-N
MW466.82 g/mol
LogP4.03
Rot. Bonds7

About ethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate

ethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate (PubChem CID 50893650) has the molecular formula C17H14ClF3N2O6S and a molecular weight of 466.82 g/mol. Its IUPAC name is ethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate
PubChem CID50893650
Molecular FormulaC17H14ClF3N2O6S
Molecular Weight466.82 g/mol
Exact Mass466.02
IUPAC Nameethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClF3N2O6S/c1-2-29-16(24)10-22(14-9-11(17(19,20)21)7-8-12(14)18)30(27,28)15-6-4-3-5-13(15)23(25)26/h3-9H,2,10H2,1H3
InChIKeySONKXZPBFDODSE-UHFFFAOYSA-N
XLogP4.03
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.82
LogP ≤ 54.03
H-Bond Donors ≤ 50
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 ethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate?
The IUPAC name of ethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate (CID 50893650) is ethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate is CCOC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate?
The InChIKey is SONKXZPBFDODSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O6S/c1-2-29-16(24)10-22(14-9-11(17(19,20)21)7-8-12(14)18)30(27,28)15-6-4-3-5-13(15)23(25)26/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate?
ethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate has a molecular weight of 466.82 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 50893650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).