4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile

C19H27N3O2S — CID 138627961

IUPAC4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(C#N)c(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)c1
InChIInChI=1S/C19H27N3O2S/c1-15-5-9-21(10-6-15)18-7-11-22(12-8-18)25(23,24)19-13-16(2)3-4-17(19)14-20/h3-4,13,15,18H,5-12H2,1-2H3
InChIKeyHAICWDBPMGHQMB-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.75
Rot. Bonds3

About 4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile

4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 138627961) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID138627961
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(C#N)c(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)c1
InChIInChI=1S/C19H27N3O2S/c1-15-5-9-21(10-6-15)18-7-11-22(12-8-18)25(23,24)19-13-16(2)3-4-17(19)14-20/h3-4,13,15,18H,5-12H2,1-2H3
InChIKeyHAICWDBPMGHQMB-UHFFFAOYSA-N
XLogP2.75
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile (CID 138627961) is 4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile is Cc1ccc(C#N)c(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)c1.
What is the InChIKey of 4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is HAICWDBPMGHQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-15-5-9-21(10-6-15)18-7-11-22(12-8-18)25(23,24)19-13-16(2)3-4-17(19)14-20/h3-4,13,15,18H,5-12H2,1-2H3.
What are the key properties of 4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 361.51 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 138627961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).