(Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile

C16H19NO3S — CID 735272

IUPAC(Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)S(=O)(=O)C2CCCCC2)cc1
InChIInChI=1S/C16H19NO3S/c1-20-14-9-7-13(8-10-14)11-16(12-17)21(18,19)15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3/b16-11-
InChIKeyYPZURQDNAVOEDU-WJDWOHSUSA-N
MW305.40 g/mol
LogP3.31
Rot. Bonds4

About (Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile

(Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 735272) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID735272
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)S(=O)(=O)C2CCCCC2)cc1
InChIInChI=1S/C16H19NO3S/c1-20-14-9-7-13(8-10-14)11-16(12-17)21(18,19)15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3/b16-11-
InChIKeyYPZURQDNAVOEDU-WJDWOHSUSA-N
XLogP3.31
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile (CID 735272) is (Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)S(=O)(=O)C2CCCCC2)cc1.
What is the InChIKey of (Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is YPZURQDNAVOEDU-WJDWOHSUSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-20-14-9-7-13(8-10-14)11-16(12-17)21(18,19)15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3/b16-11-.
What are the key properties of (Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile?
(Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 305.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyclohexylsulfonyl-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 735272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).