3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile

C22H25N3O3S — CID 78862372

IUPAC3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile
SMILESCC(C)(C(=O)N1CCN(S(=O)(=O)Cc2cccc(C#N)c2)CC1)c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-22(2,20-9-4-3-5-10-20)21(26)24-11-13-25(14-12-24)29(27,28)17-19-8-6-7-18(15-19)16-23/h3-10,15H,11-14,17H2,1-2H3
InChIKeyMQBBDPGNFJVWFV-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.51
Rot. Bonds5

About 3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile

3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 78862372) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID78862372
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile
SMILESCC(C)(C(=O)N1CCN(S(=O)(=O)Cc2cccc(C#N)c2)CC1)c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-22(2,20-9-4-3-5-10-20)21(26)24-11-13-25(14-12-24)29(27,28)17-19-8-6-7-18(15-19)16-23/h3-10,15H,11-14,17H2,1-2H3
InChIKeyMQBBDPGNFJVWFV-UHFFFAOYSA-N
XLogP2.51
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 110797784
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 66260603
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
(2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713529
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43589681
3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile
CID 56783922
3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
CID 110818216
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120585487
3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120714352

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile (CID 78862372) is 3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile is CC(C)(C(=O)N1CCN(S(=O)(=O)Cc2cccc(C#N)c2)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is MQBBDPGNFJVWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-22(2,20-9-4-3-5-10-20)21(26)24-11-13-25(14-12-24)29(27,28)17-19-8-6-7-18(15-19)16-23/h3-10,15H,11-14,17H2,1-2H3.
What are the key properties of 3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile?
3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 411.53 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 78862372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).