3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C18H17NO4S — CID 4797171

IUPAC3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCOc1cc(C=C(C#N)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1
InChIInChI=1S/C18H17NO4S/c1-13-4-6-17(7-5-13)24(20,21)18(12-19)10-14-8-15(22-2)11-16(9-14)23-3/h4-11H,1-3H3
InChIKeyAMPSNMMVWZWMNA-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.35
Rot. Bonds5

About 3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile

3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 4797171) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID4797171
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCOc1cc(C=C(C#N)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1
InChIInChI=1S/C18H17NO4S/c1-13-4-6-17(7-5-13)24(20,21)18(12-19)10-14-8-15(22-2)11-16(9-14)23-3/h4-11H,1-3H3
InChIKeyAMPSNMMVWZWMNA-UHFFFAOYSA-N
XLogP3.35
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3548179
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
4-[2-cyano-2-(4-methylphenyl)sulfonylethenyl]benzonitrile
CID 4601077
(Z)-1-cyano-2-(3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68942999
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2714229
(E)-3-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213635
(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 25052505
4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate
CID 7971724
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
(E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 97032798
(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile
CID 87616987

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 4797171) is 3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile is COc1cc(C=C(C#N)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is AMPSNMMVWZWMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-13-4-6-17(7-5-13)24(20,21)18(12-19)10-14-8-15(22-2)11-16(9-14)23-3/h4-11H,1-3H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 343.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 4797171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).