2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile

C14H17NO3S — CID 64691796

IUPAC2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile
SMILESCOc1ccc(S(=O)(=O)C2CCCCC2C#N)cc1
InChIInChI=1S/C14H17NO3S/c1-18-12-6-8-13(9-7-12)19(16,17)14-5-3-2-4-11(14)10-15/h6-9,11,14H,2-5H2,1H3
InChIKeyMGCNZNOZKUJICY-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.55
Rot. Bonds3

About 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile

2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile (PubChem CID 64691796) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile
PubChem CID64691796
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile
SMILESCOc1ccc(S(=O)(=O)C2CCCCC2C#N)cc1
InChIInChI=1S/C14H17NO3S/c1-18-12-6-8-13(9-7-12)19(16,17)14-5-3-2-4-11(14)10-15/h6-9,11,14H,2-5H2,1H3
InChIKeyMGCNZNOZKUJICY-UHFFFAOYSA-N
XLogP2.55
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile (CID 64691796) is 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile is COc1ccc(S(=O)(=O)C2CCCCC2C#N)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile?
The InChIKey is MGCNZNOZKUJICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-18-12-6-8-13(9-7-12)19(16,17)14-5-3-2-4-11(14)10-15/h6-9,11,14H,2-5H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile?
2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile has a molecular weight of 279.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64691796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).