(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile

C15H9BrFNO2S — CID 1294948

IUPAC(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(F)c(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H9BrFNO2S/c16-14-9-11(6-7-15(14)17)8-13(10-18)21(19,20)12-4-2-1-3-5-12/h1-9H/b13-8+
InChIKeyINUKIEDUGSYHCL-MDWZMJQESA-N
MW366.21 g/mol
LogP3.93
Rot. Bonds3

About (E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile (PubChem CID 1294948) has the molecular formula C15H9BrFNO2S and a molecular weight of 366.21 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile
PubChem CID1294948
Molecular FormulaC15H9BrFNO2S
Molecular Weight366.21 g/mol
Exact Mass364.95
IUPAC Name(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(F)c(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H9BrFNO2S/c16-14-9-11(6-7-15(14)17)8-13(10-18)21(19,20)12-4-2-1-3-5-12/h1-9H/b13-8+
InChIKeyINUKIEDUGSYHCL-MDWZMJQESA-N
XLogP3.93
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5260710
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 3479951
(E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
CID 9042055
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 2956256
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715460
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715458
3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3548179

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile (CID 1294948) is (E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(F)c(Br)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile?
The InChIKey is INUKIEDUGSYHCL-MDWZMJQESA-N. The full InChI is InChI=1S/C15H9BrFNO2S/c16-14-9-11(6-7-15(14)17)8-13(10-18)21(19,20)12-4-2-1-3-5-12/h1-9H/b13-8+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile has a molecular weight of 366.21 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 1294948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).