(E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide

C18H18FNO3S — CID 68944406

IUPAC(E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
SMILESCc1ccc(C)c(/C=C(\C(N)=O)S(=O)(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO3S/c1-12-3-4-13(2)15(9-12)10-17(18(20)21)24(22,23)11-14-5-7-16(19)8-6-14/h3-10H,11H2,1-2H3,(H2,20,21)/b17-10+
InChIKeyGJKLRSOOOLYSBT-LICLKQGHSA-N
MW347.41 g/mol
LogP2.88
Rot. Bonds5

About (E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide

(E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide (PubChem CID 68944406) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is (E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
PubChem CID68944406
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name(E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
SMILESCc1ccc(C)c(/C=C(\C(N)=O)S(=O)(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO3S/c1-12-3-4-13(2)15(9-12)10-17(18(20)21)24(22,23)11-14-5-7-16(19)8-6-14/h3-10H,11H2,1-2H3,(H2,20,21)/b17-10+
InChIKeyGJKLRSOOOLYSBT-LICLKQGHSA-N
XLogP2.88
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide (CID 68944406) is (E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide is Cc1ccc(C)c(/C=C(\C(N)=O)S(=O)(=O)Cc2ccc(F)cc2)c1.
What is the InChIKey of (E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide?
The InChIKey is GJKLRSOOOLYSBT-LICLKQGHSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-12-3-4-13(2)15(9-12)10-17(18(20)21)24(22,23)11-14-5-7-16(19)8-6-14/h3-10H,11H2,1-2H3,(H2,20,21)/b17-10+.
What are the key properties of (E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide?
(E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide has a molecular weight of 347.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide is sourced from PubChem (CID 68944406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).