(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C19H19NO5S — CID 25052597

IUPAC(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)S(=O)(=O)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C19H19NO5S/c1-23-17-10-15(11-18(24-2)19(17)25-3)9-16(12-20)26(21,22)13-14-7-5-4-6-8-14/h4-11H,13H2,1-3H3/b16-9+
InChIKeyVDTWENRCUWJBGM-CXUHLZMHSA-N
MW373.43 g/mol
LogP3.19
Rot. Bonds7

About (E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 25052597) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is (E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID25052597
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)S(=O)(=O)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C19H19NO5S/c1-23-17-10-15(11-18(24-2)19(17)25-3)9-16(12-20)26(21,22)13-14-7-5-4-6-8-14/h4-11H,13H2,1-3H3/b16-9+
InChIKeyVDTWENRCUWJBGM-CXUHLZMHSA-N
XLogP3.19
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 25052597) is (E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)S(=O)(=O)Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of (E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is VDTWENRCUWJBGM-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-23-17-10-15(11-18(24-2)19(17)25-3)9-16(12-20)26(21,22)13-14-7-5-4-6-8-14/h4-11H,13H2,1-3H3/b16-9+.
What are the key properties of (E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 373.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 25052597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).