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

C22H15Cl2NO3S — CID 4586674

IUPAC2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H15Cl2NO3S/c23-21-10-9-17(13-22(21)24)15-28-18-6-4-5-16(11-18)12-20(14-25)29(26,27)19-7-2-1-3-8-19/h1-13H,15H2
InChIKeyNCSANJSYMGFVBG-UHFFFAOYSA-N
MW444.34 g/mol
LogP5.91
Rot. Bonds6

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

2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 4586674) has the molecular formula C22H15Cl2NO3S and a molecular weight of 444.34 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID4586674
Molecular FormulaC22H15Cl2NO3S
Molecular Weight444.34 g/mol
Exact Mass443.01
IUPAC Name2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H15Cl2NO3S/c23-21-10-9-17(13-22(21)24)15-28-18-6-4-5-16(11-18)12-20(14-25)29(26,27)19-7-2-1-3-8-19/h1-13H,15H2
InChIKeyNCSANJSYMGFVBG-UHFFFAOYSA-N
XLogP5.91
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 55.91
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

(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
2-(benzenesulfonyl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5070643
2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4994389
(E)-2-(benzenesulfonyl)-3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 2209005
(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile
CID 2206140
(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
methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate
CID 51138256
(NE)-N-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 42233568
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5260710
(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 1186479

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile (CID 4586674) is 2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile is N#CC(=Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is NCSANJSYMGFVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2NO3S/c23-21-10-9-17(13-22(21)24)15-28-18-6-4-5-16(11-18)12-20(14-25)29(26,27)19-7-2-1-3-8-19/h1-13H,15H2.
What are the key properties of 2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 444.34 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 4586674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).