3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile

C16H10BrCl2NO2S — CID 68943895

IUPAC3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Br)cc1)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10BrCl2NO2S/c17-13-4-1-11(2-5-13)7-15(9-20)23(21,22)10-12-3-6-14(18)8-16(12)19/h1-8H,10H2
InChIKeyLXTGLQLJHHMNRZ-UHFFFAOYSA-N
MW431.14 g/mol
LogP5.24
Rot. Bonds4

About 3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile

3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile (PubChem CID 68943895) has the molecular formula C16H10BrCl2NO2S and a molecular weight of 431.14 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
PubChem CID68943895
Molecular FormulaC16H10BrCl2NO2S
Molecular Weight431.14 g/mol
Exact Mass428.90
IUPAC Name3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Br)cc1)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10BrCl2NO2S/c17-13-4-1-11(2-5-13)7-15(9-20)23(21,22)10-12-3-6-14(18)8-16(12)19/h1-8H,10H2
InChIKeyLXTGLQLJHHMNRZ-UHFFFAOYSA-N
XLogP5.24
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.14
LogP ≤ 55.24
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

(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4-dimethylphenyl)prop-2-enenitrile
CID 68940920
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile
CID 68946884
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 68944828
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile
CID 68943109
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 68949603
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 68949604
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 68948574
(E)-3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 25052503
3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68944420
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 68940910
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-phenylprop-2-enenitrile
CID 68942159
3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide
CID 68949500

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile?
The IUPAC name of 3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile (CID 68943895) is 3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile.
What is the SMILES notation for 3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile?
The canonical SMILES for 3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile is N#CC(=Cc1ccc(Br)cc1)S(=O)(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile?
The InChIKey is LXTGLQLJHHMNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl2NO2S/c17-13-4-1-11(2-5-13)7-15(9-20)23(21,22)10-12-3-6-14(18)8-16(12)19/h1-8H,10H2.
What are the key properties of 3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile?
3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile has a molecular weight of 431.14 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile is sourced from PubChem (CID 68943895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).