ethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate

C13H15BrFNO4S — CID 103697505

IUPACethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H15BrFNO4S/c1-3-7-16(9-13(17)20-4-2)21(18,19)10-5-6-11(14)12(15)8-10/h3,5-6,8H,1,4,7,9H2,2H3
InChIKeySKSUQLZGHAZZQG-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.33
Rot. Bonds7

About ethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate

ethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate (PubChem CID 103697505) has the molecular formula C13H15BrFNO4S and a molecular weight of 380.24 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate
PubChem CID103697505
Molecular FormulaC13H15BrFNO4S
Molecular Weight380.24 g/mol
Exact Mass378.99
IUPAC Nameethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H15BrFNO4S/c1-3-7-16(9-13(17)20-4-2)21(18,19)10-5-6-11(14)12(15)8-10/h3,5-6,8H,1,4,7,9H2,2H3
InChIKeySKSUQLZGHAZZQG-UHFFFAOYSA-N
XLogP2.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate (CID 103697505) is ethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of ethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate?
The InChIKey is SKSUQLZGHAZZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO4S/c1-3-7-16(9-13(17)20-4-2)21(18,19)10-5-6-11(14)12(15)8-10/h3,5-6,8H,1,4,7,9H2,2H3.
What are the key properties of ethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate?
ethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate has a molecular weight of 380.24 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-3-fluorophenyl)sulfonyl-prop-2-enylamino]acetate is sourced from PubChem (CID 103697505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).