methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate

C14H18BrNO4S — CID 24867996

IUPACmethyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate
SMILESC=CCCN(C(C)C(=O)OC)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C14H18BrNO4S/c1-4-5-10-16(11(2)14(17)20-3)21(18,19)13-9-7-6-8-12(13)15/h4,6-9,11H,1,5,10H2,2-3H3
InChIKeyQYUKBGWXMPXLCN-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.58
Rot. Bonds7

About methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate

methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate (PubChem CID 24867996) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate
PubChem CID24867996
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Namemethyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate
SMILESC=CCCN(C(C)C(=O)OC)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C14H18BrNO4S/c1-4-5-10-16(11(2)14(17)20-3)21(18,19)13-9-7-6-8-12(13)15/h4,6-9,11H,1,5,10H2,2-3H3
InChIKeyQYUKBGWXMPXLCN-UHFFFAOYSA-N
XLogP2.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.58
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 methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate?
The IUPAC name of methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate (CID 24867996) is methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate.
What is the SMILES notation for methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate?
The canonical SMILES for methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate is C=CCCN(C(C)C(=O)OC)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate?
The InChIKey is QYUKBGWXMPXLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-4-5-10-16(11(2)14(17)20-3)21(18,19)13-9-7-6-8-12(13)15/h4,6-9,11H,1,5,10H2,2-3H3.
What are the key properties of methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate?
methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate has a molecular weight of 376.27 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate is sourced from PubChem (CID 24867996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).