(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile

C17H25N3O2S — CID 8819224

IUPAC(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C[C@H](C)C#N)CC2)cc1
InChIInChI=1S/C17H25N3O2S/c1-14(2)16-4-6-17(7-5-16)23(21,22)20-10-8-19(9-11-20)13-15(3)12-18/h4-7,14-15H,8-11,13H2,1-3H3/t15-/m1/s1
InChIKeyFDGBGZBSIBLMCO-OAHLLOKOSA-N
MW335.47 g/mol
LogP2.28
Rot. Bonds5

About (2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile

(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 8819224) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID8819224
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C[C@H](C)C#N)CC2)cc1
InChIInChI=1S/C17H25N3O2S/c1-14(2)16-4-6-17(7-5-16)23(21,22)20-10-8-19(9-11-20)13-15(3)12-18/h4-7,14-15H,8-11,13H2,1-3H3/t15-/m1/s1
InChIKeyFDGBGZBSIBLMCO-OAHLLOKOSA-N
XLogP2.28
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 8694796
(2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 8690526
1-propan-2-yloxy-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 78782762
2-methylpropane;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 156878015
1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113072676
2-methyl-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-2-amine;hydrochloride
CID 120847370
3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile
CID 82020251
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3320579
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902944
(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 8689830
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of (2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile (CID 8819224) is (2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for (2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for (2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile is CC(C)c1ccc(S(=O)(=O)N2CCN(C[C@H](C)C#N)CC2)cc1.
What is the InChIKey of (2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is FDGBGZBSIBLMCO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-14(2)16-4-6-17(7-5-16)23(21,22)20-10-8-19(9-11-20)13-15(3)12-18/h4-7,14-15H,8-11,13H2,1-3H3/t15-/m1/s1.
What are the key properties of (2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 335.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 8819224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).