2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile

C22H16ClNO3S — CID 4994389

IUPAC2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H16ClNO3S/c23-22-9-5-4-6-18(22)16-27-19-12-10-17(11-13-19)14-21(15-24)28(25,26)20-7-2-1-3-8-20/h1-14H,16H2
InChIKeyAEHWOPKKORPAAD-UHFFFAOYSA-N
MW409.89 g/mol
LogP5.26
Rot. Bonds6

About 2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile

2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 4994389) has the molecular formula C22H16ClNO3S and a molecular weight of 409.89 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID4994389
Molecular FormulaC22H16ClNO3S
Molecular Weight409.89 g/mol
Exact Mass409.05
IUPAC Name2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H16ClNO3S/c23-22-9-5-4-6-18(22)16-27-19-12-10-17(11-13-19)14-21(15-24)28(25,26)20-7-2-1-3-8-20/h1-14H,16H2
InChIKeyAEHWOPKKORPAAD-UHFFFAOYSA-N
XLogP5.26
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5070643
(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 22529315
2-(2-chlorophenyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3434327
methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate
CID 51138256
(E)-2-(benzenesulfonyl)-3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 2209005
2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4586674
(E)-2-(4-chlorophenyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126365201
2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile
CID 2957951
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 6033826
2-(4-chlorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 4643696
(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 44784692
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 3766496

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile (CID 4994389) is 2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(OCc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is AEHWOPKKORPAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3S/c23-22-9-5-4-6-18(22)16-27-19-12-10-17(11-13-19)14-21(15-24)28(25,26)20-7-2-1-3-8-20/h1-14H,16H2.
What are the key properties of 2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 409.89 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 4994389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).