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

C18H19FN2O6S — CID 4639316

IUPACethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19FN2O6S/c1-2-27-18(22)11-12-20(13-14-5-3-4-6-17(14)19)28(25,26)16-9-7-15(8-10-16)21(23)24/h3-10H,2,11-13H2,1H3
InChIKeyIUCOIVRYDWJIDP-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.88
Rot. Bonds9

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

ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate (PubChem CID 4639316) has the molecular formula C18H19FN2O6S and a molecular weight of 410.42 g/mol. Its IUPAC name is ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
PubChem CID4639316
Molecular FormulaC18H19FN2O6S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Nameethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19FN2O6S/c1-2-27-18(22)11-12-20(13-14-5-3-4-6-17(14)19)28(25,26)16-9-7-15(8-10-16)21(23)24/h3-10H,2,11-13H2,1H3
InChIKeyIUCOIVRYDWJIDP-UHFFFAOYSA-N
XLogP2.88
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.88
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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Related Compounds

ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
CID 3518002
ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate
CID 46371362
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate
CID 4179075
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate
CID 3241642
ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate
CID 5090813
4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate
CID 3701532
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
CID 91718301
ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
CID 62012016

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate (CID 4639316) is ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate is CCOC(=O)CCN(Cc1ccccc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is IUCOIVRYDWJIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O6S/c1-2-27-18(22)11-12-20(13-14-5-3-4-6-17(14)19)28(25,26)16-9-7-15(8-10-16)21(23)24/h3-10H,2,11-13H2,1H3.
What are the key properties of ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate?
ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 410.42 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4639316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).