(E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile

C23H19NO3S — CID 2304323

IUPAC(E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C23H19NO3S/c1-18-11-13-21(14-12-18)28(25,26)22(16-24)15-20-9-5-6-10-23(20)27-17-19-7-3-2-4-8-19/h2-15H,17H2,1H3/b22-15+
InChIKeyJLOSVJPYLQZASD-PXLXIMEGSA-N
MW389.48 g/mol
LogP4.91
Rot. Bonds6

About (E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile

(E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 2304323) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is (E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
PubChem CID2304323
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name(E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C23H19NO3S/c1-18-11-13-21(14-12-18)28(25,26)22(16-24)15-20-9-5-6-10-23(20)27-17-19-7-3-2-4-8-19/h2-15H,17H2,1H3/b22-15+
InChIKeyJLOSVJPYLQZASD-PXLXIMEGSA-N
XLogP4.91
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.91
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

Phenol, 4-((4-(phenylmethoxy)phenyl)sulfonyl)-
CID 113063
2-(2-Hydroxy-3-((4-methylphenyl)sulfonyl)propoxy)benzonitrile
CID 4315612
1-Methyl-4-[(4-phenoxyphenyl)sulfonyl]benzene
CID 759355
1-Methyl-3-{4-[(4-methylphenyl)sulfonyl]phenoxy}benzene
CID 786799
N-{[4-(Benzyloxy)phenyl](methyl)-lambda4-sulfanylidene}-4-methylbenzenesulfonamide
CID 9583267
Oxirane, 2-methyl-2-((4-((4-(phenylmethoxy)phenyl)sulfonyl)phenoxy)methyl)-
CID 11718506
S-(4-methylphenyl) (2-methylphenoxy)ethanethioate
CID 800081
2-[3-(Benzenesulfonyl)-2-hydroxypropoxy]benzonitrile
CID 3251179
4-{2-Hydroxy-3-[(4-methylphenyl)sulfonyl]propoxy}benzenecarbonitrile
CID 5176824
2-[2-(4-Methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate
CID 11761692
3-(4-Methoxyphenyl)-2-[(4-methylphenyl)sulfonyl]acrylonitrile
CID 1576847
1-Methoxy-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene
CID 49864410

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile (CID 2304323) is (E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C/c2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of (E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
The InChIKey is JLOSVJPYLQZASD-PXLXIMEGSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-18-11-13-21(14-12-18)28(25,26)22(16-24)15-20-9-5-6-10-23(20)27-17-19-7-3-2-4-8-19/h2-15H,17H2,1H3/b22-15+.
What are the key properties of (E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
(E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 389.48 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2304323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).