2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile

C21H25N3O3S — CID 110349842

IUPAC2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(C(C#N)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H25N3O3S/c1-16-4-7-18(8-5-16)19(15-22)23-10-12-24(13-11-23)28(25,26)21-14-17(2)6-9-20(21)27-3/h4-9,14,19H,10-13H2,1-3H3
InChIKeyHBCLKFLKIYCDPT-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.88
Rot. Bonds5

About 2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile

2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile (PubChem CID 110349842) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile
PubChem CID110349842
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(C(C#N)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H25N3O3S/c1-16-4-7-18(8-5-16)19(15-22)23-10-12-24(13-11-23)28(25,26)21-14-17(2)6-9-20(21)27-3/h4-9,14,19H,10-13H2,1-3H3
InChIKeyHBCLKFLKIYCDPT-UHFFFAOYSA-N
XLogP2.88
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349930
2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110350016
(2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 97308806
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylphenyl)pyridazine
CID 42110751
2-(4-methoxyphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110350015
1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113072830
2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 112799265

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile?
The IUPAC name of 2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile (CID 110349842) is 2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile is COc1ccc(C)cc1S(=O)(=O)N1CCN(C(C#N)c2ccc(C)cc2)CC1.
What is the InChIKey of 2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile?
The InChIKey is HBCLKFLKIYCDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-16-4-7-18(8-5-16)19(15-22)23-10-12-24(13-11-23)28(25,26)21-14-17(2)6-9-20(21)27-3/h4-9,14,19H,10-13H2,1-3H3.
What are the key properties of 2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile?
2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile has a molecular weight of 399.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 110349842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).