2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile

C17H14ClNO4S — CID 68945199

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)S(=O)(=O)Cc2ccc(Cl)cc2)cc1O
InChIInChI=1S/C17H14ClNO4S/c1-23-17-7-4-13(9-16(17)20)8-15(10-19)24(21,22)11-12-2-5-14(18)6-3-12/h2-9,20H,11H2,1H3
InChIKeyZFOWNASSAJFOIY-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.53
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile

2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 68945199) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
PubChem CID68945199
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)S(=O)(=O)Cc2ccc(Cl)cc2)cc1O
InChIInChI=1S/C17H14ClNO4S/c1-23-17-7-4-13(9-16(17)20)8-15(10-19)24(21,22)11-12-2-5-14(18)6-3-12/h2-9,20H,11H2,1H3
InChIKeyZFOWNASSAJFOIY-UHFFFAOYSA-N
XLogP3.53
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-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

(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 25052662
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 68947098
3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68940938
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-phenylprop-2-enenitrile
CID 68942159
(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 25052597
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68943321
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 68944828
(Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943900
(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 25052505
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68948643
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 68945585

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile (CID 68945199) is 2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile is COc1ccc(C=C(C#N)S(=O)(=O)Cc2ccc(Cl)cc2)cc1O.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is ZFOWNASSAJFOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c1-23-17-7-4-13(9-16(17)20)8-15(10-19)24(21,22)11-12-2-5-14(18)6-3-12/h2-9,20H,11H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 363.82 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 68945199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).