(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile

C18H17NO4S — CID 25052505

IUPAC(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)S(=O)(=O)Cc2ccccc2)cc(OC)c1
InChIInChI=1S/C18H17NO4S/c1-22-16-8-15(9-17(11-16)23-2)10-18(12-19)24(20,21)13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3/b18-10+
InChIKeyWJSBPMWDWMKRER-VCHYOVAHSA-N
MW343.40 g/mol
LogP3.18
Rot. Bonds6

About (E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile

(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 25052505) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
PubChem CID25052505
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)S(=O)(=O)Cc2ccccc2)cc(OC)c1
InChIInChI=1S/C18H17NO4S/c1-22-16-8-15(9-17(11-16)23-2)10-18(12-19)24(20,21)13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3/b18-10+
InChIKeyWJSBPMWDWMKRER-VCHYOVAHSA-N
XLogP3.18
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68948643
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487
3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68940938
(E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943906
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-phenylprop-2-enenitrile
CID 68942159
(Z)-1-cyano-2-(3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68942999
3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4797171
(Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943900
(E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile
CID 68942208
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile (CID 25052505) is (E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)S(=O)(=O)Cc2ccccc2)cc(OC)c1.
What is the InChIKey of (E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is WJSBPMWDWMKRER-VCHYOVAHSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-22-16-8-15(9-17(11-16)23-2)10-18(12-19)24(20,21)13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3/b18-10+.
What are the key properties of (E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 343.40 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 25052505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).