butyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate

C21H24FNO4S — CID 135066123

IUPACbutyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(F)ccc1C(C)CS(=O)(=O)c1ccccn1
InChIInChI=1S/C21H24FNO4S/c1-3-4-13-27-21(24)11-8-17-14-18(22)9-10-19(17)16(2)15-28(25,26)20-7-5-6-12-23-20/h5-12,14,16H,3-4,13,15H2,1-2H3/b11-8+
InChIKeyGJQFEOGEHUCZJH-DHZHZOJOSA-N
MW405.49 g/mol
LogP4.15
Rot. Bonds9

About butyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate

butyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate (PubChem CID 135066123) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is butyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate
PubChem CID135066123
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Namebutyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(F)ccc1C(C)CS(=O)(=O)c1ccccn1
InChIInChI=1S/C21H24FNO4S/c1-3-4-13-27-21(24)11-8-17-14-18(22)9-10-19(17)16(2)15-28(25,26)20-7-5-6-12-23-20/h5-12,14,16H,3-4,13,15H2,1-2H3/b11-8+
InChIKeyGJQFEOGEHUCZJH-DHZHZOJOSA-N
XLogP4.15
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate (CID 135066123) is butyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1cc(F)ccc1C(C)CS(=O)(=O)c1ccccn1.
What is the InChIKey of butyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate?
The InChIKey is GJQFEOGEHUCZJH-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-3-4-13-27-21(24)11-8-17-14-18(22)9-10-19(17)16(2)15-28(25,26)20-7-5-6-12-23-20/h5-12,14,16H,3-4,13,15H2,1-2H3/b11-8+.
What are the key properties of butyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate?
butyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate has a molecular weight of 405.49 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 135066123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).