3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide

C16H13BrFNO3S — CID 68942058

IUPAC3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
SMILESNC(=O)C(=Cc1ccc(Br)cc1)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C16H13BrFNO3S/c17-13-5-1-11(2-6-13)9-15(16(19)20)23(21,22)10-12-3-7-14(18)8-4-12/h1-9H,10H2,(H2,19,20)
InChIKeyGSYGPJNTZAMMFY-UHFFFAOYSA-N
MW398.25 g/mol
LogP3.03
Rot. Bonds5

About 3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide

3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide (PubChem CID 68942058) has the molecular formula C16H13BrFNO3S and a molecular weight of 398.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
PubChem CID68942058
Molecular FormulaC16H13BrFNO3S
Molecular Weight398.25 g/mol
Exact Mass396.98
IUPAC Name3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
SMILESNC(=O)C(=Cc1ccc(Br)cc1)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C16H13BrFNO3S/c17-13-5-1-11(2-6-13)9-15(16(19)20)23(21,22)10-12-3-7-14(18)8-4-12/h1-9H,10H2,(H2,19,20)
InChIKeyGSYGPJNTZAMMFY-UHFFFAOYSA-N
XLogP3.03
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 53.03
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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Related Compounds

(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 52948275
3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
CID 68946173
1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one
CID 68540283
(E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one
CID 57396861
(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 57391632
1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one
CID 68539584
(Z)-2-(4-fluorophenyl)sulfonyl-3-phenylprop-2-enamide
CID 10638277
(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 87631246
(4-fluorophenyl)methanesulfonamide
CID 16785078
3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide
CID 68949500
[4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate
CID 25052474
1-(4-bromophenyl)-N-[2-(4-fluorophenyl)ethyl]methanesulfonamide
CID 99817476

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide (CID 68942058) is 3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide is NC(=O)C(=Cc1ccc(Br)cc1)S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide?
The InChIKey is GSYGPJNTZAMMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3S/c17-13-5-1-11(2-6-13)9-15(16(19)20)23(21,22)10-12-3-7-14(18)8-4-12/h1-9H,10H2,(H2,19,20).
What are the key properties of 3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide?
3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide has a molecular weight of 398.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide is sourced from PubChem (CID 68942058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).