ethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate

C14H15BrFNO4S — CID 46902229

IUPACethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate
SMILESC#CCN([C@@H](C)C(=O)OCC)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H15BrFNO4S/c1-4-8-17(10(3)14(18)21-5-2)22(19,20)13-7-6-11(15)9-12(13)16/h1,6-7,9-10H,5,8H2,2-3H3/t10-/m0/s1
InChIKeyNUIBHJZIMFUQOF-JTQLQIEISA-N
MW392.25 g/mol
LogP2.16
Rot. Bonds6

About ethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate

ethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate (PubChem CID 46902229) has the molecular formula C14H15BrFNO4S and a molecular weight of 392.25 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate
PubChem CID46902229
Molecular FormulaC14H15BrFNO4S
Molecular Weight392.25 g/mol
Exact Mass390.99
IUPAC Nameethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate
SMILESC#CCN([C@@H](C)C(=O)OCC)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H15BrFNO4S/c1-4-8-17(10(3)14(18)21-5-2)22(19,20)13-7-6-11(15)9-12(13)16/h1,6-7,9-10H,5,8H2,2-3H3/t10-/m0/s1
InChIKeyNUIBHJZIMFUQOF-JTQLQIEISA-N
XLogP2.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate?
The IUPAC name of ethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate (CID 46902229) is ethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate is C#CCN([C@@H](C)C(=O)OCC)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of ethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate?
The InChIKey is NUIBHJZIMFUQOF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15BrFNO4S/c1-4-8-17(10(3)14(18)21-5-2)22(19,20)13-7-6-11(15)9-12(13)16/h1,6-7,9-10H,5,8H2,2-3H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate?
ethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate has a molecular weight of 392.25 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate is sourced from PubChem (CID 46902229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).