2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile

C20H20FNO3S — CID 3922167

IUPAC2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
SMILESCC(C)CCOc1ccc(C=C(C#N)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H20FNO3S/c1-15(2)11-12-25-18-7-3-16(4-8-18)13-20(14-22)26(23,24)19-9-5-17(21)6-10-19/h3-10,13,15H,11-12H2,1-2H3
InChIKeyHBNAMJMUYWXRCY-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.59
Rot. Bonds7

About 2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile

2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile (PubChem CID 3922167) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
PubChem CID3922167
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
SMILESCC(C)CCOc1ccc(C=C(C#N)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H20FNO3S/c1-15(2)11-12-25-18-7-3-16(4-8-18)13-20(14-22)26(23,24)19-9-5-17(21)6-10-19/h3-10,13,15H,11-12H2,1-2H3
InChIKeyHBNAMJMUYWXRCY-UHFFFAOYSA-N
XLogP4.59
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 4643696
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile
CID 2677666
2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4816639
2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3565859
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595
4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 3618814
(2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile
CID 52532242
4-(3-methylbutoxy)benzenesulfonyl fluoride
CID 165461294
(Z)-2-(4-fluorophenyl)sulfonyl-3-thiophen-3-ylprop-2-enenitrile
CID 2479212

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile (CID 3922167) is 2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile is CC(C)CCOc1ccc(C=C(C#N)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile?
The InChIKey is HBNAMJMUYWXRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S/c1-15(2)11-12-25-18-7-3-16(4-8-18)13-20(14-22)26(23,24)19-9-5-17(21)6-10-19/h3-10,13,15H,11-12H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile?
2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile has a molecular weight of 373.45 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 3922167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).