3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile

C17H15FN2O3S — CID 68940938

IUPAC3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
SMILESCOc1ccc(CS(=O)(=O)C(C#N)=Cc2ccc(F)c(N)c2)cc1
InChIInChI=1S/C17H15FN2O3S/c1-23-14-5-2-12(3-6-14)11-24(21,22)15(10-19)8-13-4-7-16(18)17(20)9-13/h2-9H,11,20H2,1H3
InChIKeyIIAXTWYQVCRPDG-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.90
Rot. Bonds5

About 3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile

3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile (PubChem CID 68940938) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
PubChem CID68940938
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
SMILESCOc1ccc(CS(=O)(=O)C(C#N)=Cc2ccc(F)c(N)c2)cc1
InChIInChI=1S/C17H15FN2O3S/c1-23-14-5-2-12(3-6-14)11-24(21,22)15(10-19)8-13-4-7-16(18)17(20)9-13/h2-9H,11,20H2,1H3
InChIKeyIIAXTWYQVCRPDG-UHFFFAOYSA-N
XLogP2.90
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943900
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68943321
(E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943906
2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 68945199
(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 25052505
(Z)-2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 68943130
(Z)-2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
CID 68946998
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 68990347
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68948643
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487
[4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate
CID 25052474
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 25052662

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile?
The IUPAC name of 3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile (CID 68940938) is 3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile.
What is the SMILES notation for 3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile?
The canonical SMILES for 3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile is COc1ccc(CS(=O)(=O)C(C#N)=Cc2ccc(F)c(N)c2)cc1.
What is the InChIKey of 3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile?
The InChIKey is IIAXTWYQVCRPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-23-14-5-2-12(3-6-14)11-24(21,22)15(10-19)8-13-4-7-16(18)17(20)9-13/h2-9H,11,20H2,1H3.
What are the key properties of 3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile?
3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile has a molecular weight of 346.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile is sourced from PubChem (CID 68940938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).