ethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate

C17H17FN2O6S — CID 126479568

IUPACethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate
SMILESCCOC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17FN2O6S/c1-2-26-17(21)12-19(11-13-6-8-14(18)9-7-13)27(24,25)16-5-3-4-15(10-16)20(22)23/h3-10H,2,11-12H2,1H3
InChIKeyBFXKEDPYUGGGIM-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.49
Rot. Bonds8

About ethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate

ethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate (PubChem CID 126479568) has the molecular formula C17H17FN2O6S and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate
PubChem CID126479568
Molecular FormulaC17H17FN2O6S
Molecular Weight396.40 g/mol
Exact Mass396.08
IUPAC Nameethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate
SMILESCCOC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17FN2O6S/c1-2-26-17(21)12-19(11-13-6-8-14(18)9-7-13)27(24,25)16-5-3-4-15(10-16)20(22)23/h3-10H,2,11-12H2,1H3
InChIKeyBFXKEDPYUGGGIM-UHFFFAOYSA-N
XLogP2.49
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.49
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-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate (CID 126479568) is ethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate is CCOC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate?
The InChIKey is BFXKEDPYUGGGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O6S/c1-2-26-17(21)12-19(11-13-6-8-14(18)9-7-13)27(24,25)16-5-3-4-15(10-16)20(22)23/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate?
ethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate has a molecular weight of 396.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 126479568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).