2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

C27H28N4O3S — CID 10074233

IUPAC2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CS(=O)(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H28N4O3S/c1-21-24(13-8-14-29-21)25(19-28)30-15-17-31(18-16-30)26(32)20-35(33,34)27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27H,15-18,20H2,1H3
InChIKeyZYVSVFPTFGPEJF-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.30
Rot. Bonds7

About 2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10074233) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10074233
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CS(=O)(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H28N4O3S/c1-21-24(13-8-14-29-21)25(19-28)30-15-17-31(18-16-30)26(32)20-35(33,34)27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27H,15-18,20H2,1H3
InChIKeyZYVSVFPTFGPEJF-UHFFFAOYSA-N
XLogP3.30
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

UR-12460
CID 9889404
4-[2-[4-(4-Methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-pyridin-3-ylethyl]benzonitrile
CID 76335555
N-Benzhydryl-N-(2-{4-[cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-2-oxo-ethyl)-acetamide
CID 9982678
{4-[2-(Benzyl-phenyl-amino)-acetyl]-piperazin-1-yl}-pyridin-3-yl-acetonitrile
CID 10002537
{4-[3-(Benzhydryl-amino)-propionyl]-piperazin-1-yl}-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10004065
[4-(3,3-Diphenyl-propionyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10048004
N-Benzhydryl-N-(2-{4-[cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-2-oxo-ethyl)-formamide
CID 10050241
{4-[2-(Benzhydryl-amino)-acetyl]-piperazin-1-yl}-(2-ethyl-pyridin-3-yl)-acetonitrile
CID 10072622
{4-[2-(Benzhydryl-amino)-propionyl]-piperazin-1-yl}-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10072623
{4-[2-(1,1-Diphenyl-ethylamino)-acetyl]-piperazin-1-yl}-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10095446
N-Benzhydryl-N-(2-{4-[cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-2-oxo-ethyl)-methanesulfonamide
CID 10098082
{4-[2-(Diphenyl-methanesulfinyl)-acetyl]-piperazin-1-yl}-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10254227

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10074233) is 2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CS(=O)(=O)C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is ZYVSVFPTFGPEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-21-24(13-8-14-29-21)25(19-28)30-15-17-31(18-16-30)26(32)20-35(33,34)27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27H,15-18,20H2,1H3.
What are the key properties of 2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 488.61 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-benzhydrylsulfonylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10074233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).