ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate

C15H20N2O6S — CID 11111061

IUPACethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
SMILESC=CCCCN(CC(=O)OCC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O6S/c1-3-5-6-11-16(12-15(18)23-4-2)24(21,22)14-9-7-13(8-10-14)17(19)20/h3,7-10H,1,4-6,11-12H2,2H3
InChIKeyFZTHSIWKUXVVEM-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.11
Rot. Bonds10

About ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate

ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate (PubChem CID 11111061) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
PubChem CID11111061
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Nameethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
SMILESC=CCCCN(CC(=O)OCC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O6S/c1-3-5-6-11-16(12-15(18)23-4-2)24(21,22)14-9-7-13(8-10-14)17(19)20/h3,7-10H,1,4-6,11-12H2,2H3
InChIKeyFZTHSIWKUXVVEM-UHFFFAOYSA-N
XLogP2.11
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate
CID 142602137
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
CID 118867024
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100528396
ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 91730126
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate
CID 21103279
ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
CID 3518002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate?
The IUPAC name of ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate (CID 11111061) is ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate?
The canonical SMILES for ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate is C=CCCCN(CC(=O)OCC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate?
The InChIKey is FZTHSIWKUXVVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-3-5-6-11-16(12-15(18)23-4-2)24(21,22)14-9-7-13(8-10-14)17(19)20/h3,7-10H,1,4-6,11-12H2,2H3.
What are the key properties of ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate?
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate has a molecular weight of 356.40 g/mol, XLogP of 2.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate is sourced from PubChem (CID 11111061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).