5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile

C20H21NO6S — CID 87966053

IUPAC5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile
SMILESC=Cc1c(OC)cc(OC)c(S(=O)(=O)Cc2ccc(OC)c(C#N)c2)c1OC
InChIInChI=1S/C20H21NO6S/c1-6-15-17(25-3)10-18(26-4)20(19(15)27-5)28(22,23)12-13-7-8-16(24-2)14(9-13)11-21/h6-10H,1,12H2,2-5H3
InChIKeyHKFZNXWHLHIIMG-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.21
Rot. Bonds8

About 5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile

5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile (PubChem CID 87966053) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile
PubChem CID87966053
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile
SMILESC=Cc1c(OC)cc(OC)c(S(=O)(=O)Cc2ccc(OC)c(C#N)c2)c1OC
InChIInChI=1S/C20H21NO6S/c1-6-15-17(25-3)10-18(26-4)20(19(15)27-5)28(22,23)12-13-7-8-16(24-2)14(9-13)11-21/h6-10H,1,12H2,2-5H3
InChIKeyHKFZNXWHLHIIMG-UHFFFAOYSA-N
XLogP3.21
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile
CID 65339217
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
(3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate
CID 102621216
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
2-methoxy-4-(pentylsulfonylmethyl)benzonitrile
CID 107766801
5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
CID 117292810
2-methoxy-5-[2-(propylamino)ethyl]benzonitrile
CID 65340802
2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 79275467
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
2-methoxy-5-propanoylbenzonitrile
CID 39238144
2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzonitrile
CID 65343975

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile (CID 87966053) is 5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile is C=Cc1c(OC)cc(OC)c(S(=O)(=O)Cc2ccc(OC)c(C#N)c2)c1OC.
What is the InChIKey of 5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile?
The InChIKey is HKFZNXWHLHIIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-6-15-17(25-3)10-18(26-4)20(19(15)27-5)28(22,23)12-13-7-8-16(24-2)14(9-13)11-21/h6-10H,1,12H2,2-5H3.
What are the key properties of 5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile?
5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile has a molecular weight of 403.46 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethenyl-2,4,6-trimethoxyphenyl)sulfonylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 87966053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).