(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile

C16H13NO3S — CID 733325

IUPAC(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(/C#N)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H13NO3S/c1-20-14-7-5-6-13(10-14)11-16(12-17)21(18,19)15-8-3-2-4-9-15/h2-11H,1H3/b16-11-
InChIKeyPCIMUHLEYODOJR-WJDWOHSUSA-N
MW299.35 g/mol
LogP3.03
Rot. Bonds4

About (Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile

(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile (PubChem CID 733325) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
PubChem CID733325
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(/C#N)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H13NO3S/c1-20-14-7-5-6-13(10-14)11-16(12-17)21(18,19)15-8-3-2-4-9-15/h2-11H,1H3/b16-11-
InChIKeyPCIMUHLEYODOJR-WJDWOHSUSA-N
XLogP3.03
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile
CID 2206140
3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4797171
(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile
CID 87616987
2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4586674
2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5260710
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 2956256
2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957
(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile
CID 1294948
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
CID 1186468
(E)-2-(benzenesulfonyl)-3-[1-[2-(3-methoxyphenyl)-2-oxoethyl]indol-3-yl]prop-2-enenitrile
CID 45029403
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715458

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile (CID 733325) is (Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile is COc1cccc(/C=C(/C#N)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is PCIMUHLEYODOJR-WJDWOHSUSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-20-14-7-5-6-13(10-14)11-16(12-17)21(18,19)15-8-3-2-4-9-15/h2-11H,1H3/b16-11-.
What are the key properties of (Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile?
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 299.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 733325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).