(2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile

C17H25N3O2S — CID 9288969

IUPAC(2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C#N)CC2)cc1
InChIInChI=1S/C17H25N3O2S/c1-4-14(2)16-5-7-17(8-6-16)23(21,22)20-11-9-19(10-12-20)15(3)13-18/h5-8,14-15H,4,9-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyBKHCQNFTAGQKRP-LSDHHAIUSA-N
MW335.47 g/mol
LogP2.42
Rot. Bonds5

About (2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile

(2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 9288969) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile
PubChem CID9288969
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C#N)CC2)cc1
InChIInChI=1S/C17H25N3O2S/c1-4-14(2)16-5-7-17(8-6-16)23(21,22)20-11-9-19(10-12-20)15(3)13-18/h5-8,14-15H,4,9-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyBKHCQNFTAGQKRP-LSDHHAIUSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8744775
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
1-(4-butan-2-ylphenyl)sulfonyl-4-(2-methoxyethyl)piperazine
CID 71189179
1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine
CID 27522527
(2R)-2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)acetamide
CID 41320795
1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 19682745
[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963645
(2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 9439886
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60641755
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
CID 19684570
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 51224909
1-(4-butan-2-ylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 19682911

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of (2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile (CID 9288969) is (2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for (2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for (2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile is CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C#N)CC2)cc1.
What is the InChIKey of (2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is BKHCQNFTAGQKRP-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-4-14(2)16-5-7-17(8-6-16)23(21,22)20-11-9-19(10-12-20)15(3)13-18/h5-8,14-15H,4,9-12H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile?
(2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 335.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 9288969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).