2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile

C19H22N4O2S — CID 1488109

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C19H22N4O2S/c1-15-12-16(2)21-19(18(15)13-20)22-8-10-23(11-9-22)26(24,25)14-17-6-4-3-5-7-17/h3-7,12H,8-11,14H2,1-2H3
InChIKeyYYDDMYACLMMNSL-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.22
Rot. Bonds4

About 2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile

2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 1488109) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID1488109
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C19H22N4O2S/c1-15-12-16(2)21-19(18(15)13-20)22-8-10-23(11-9-22)26(24,25)14-17-6-4-3-5-7-17/h3-7,12H,8-11,14H2,1-2H3
InChIKeyYYDDMYACLMMNSL-UHFFFAOYSA-N
XLogP2.22
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile (CID 1488109) is 2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is YYDDMYACLMMNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-15-12-16(2)21-19(18(15)13-20)22-8-10-23(11-9-22)26(24,25)14-17-6-4-3-5-7-17/h3-7,12H,8-11,14H2,1-2H3.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile?
2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 370.48 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 1488109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).