2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile

C26H32N2O3S — CID 10275847

IUPAC2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile
SMILESCOc1ccc(S(=O)(=O)c2ccc(C(C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C26H32N2O3S/c1-31-23-9-13-25(14-10-23)32(29,30)24-11-7-20(8-12-24)26(19-27)21-15-17-28(18-16-21)22-5-3-2-4-6-22/h7-14,21-22,26H,2-6,15-18H2,1H3
InChIKeyQDDPQJCCXUPHKY-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.18
Rot. Bonds6

About 2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile

2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile (PubChem CID 10275847) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile
PubChem CID10275847
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile
SMILESCOc1ccc(S(=O)(=O)c2ccc(C(C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C26H32N2O3S/c1-31-23-9-13-25(14-10-23)32(29,30)24-11-7-20(8-12-24)26(19-27)21-15-17-28(18-16-21)22-5-3-2-4-6-22/h7-14,21-22,26H,2-6,15-18H2,1H3
InChIKeyQDDPQJCCXUPHKY-UHFFFAOYSA-N
XLogP5.18
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile?
The IUPAC name of 2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile (CID 10275847) is 2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile is COc1ccc(S(=O)(=O)c2ccc(C(C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1.
What is the InChIKey of 2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile?
The InChIKey is QDDPQJCCXUPHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-31-23-9-13-25(14-10-23)32(29,30)24-11-7-20(8-12-24)26(19-27)21-15-17-28(18-16-21)22-5-3-2-4-6-22/h7-14,21-22,26H,2-6,15-18H2,1H3.
What are the key properties of 2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile?
2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile has a molecular weight of 452.62 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexylpiperidin-4-yl)-2-[4-(4-methoxyphenyl)sulfonylphenyl]acetonitrile is sourced from PubChem (CID 10275847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).