4-(4-butylsulfonylpiperazin-1-yl)benzonitrile

C15H21N3O2S — CID 113081083

IUPAC4-(4-butylsulfonylpiperazin-1-yl)benzonitrile
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H21N3O2S/c1-2-3-12-21(19,20)18-10-8-17(9-11-18)15-6-4-14(13-16)5-7-15/h4-7H,2-3,8-12H2,1H3
InChIKeyHQATWBUJZXVDLX-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.81
Rot. Bonds5

About 4-(4-butylsulfonylpiperazin-1-yl)benzonitrile

4-(4-butylsulfonylpiperazin-1-yl)benzonitrile (PubChem CID 113081083) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-(4-butylsulfonylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-butylsulfonylpiperazin-1-yl)benzonitrile
PubChem CID113081083
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-(4-butylsulfonylpiperazin-1-yl)benzonitrile
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H21N3O2S/c1-2-3-12-21(19,20)18-10-8-17(9-11-18)15-6-4-14(13-16)5-7-15/h4-7H,2-3,8-12H2,1H3
InChIKeyHQATWBUJZXVDLX-UHFFFAOYSA-N
XLogP1.81
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-4-methylpiperazine
CID 113079193
1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine
CID 113079245
4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile
CID 86936868
1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine
CID 113077343
4-(4-propylsulfonylpiperazin-1-yl)phenol
CID 2422978
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3714840
1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine
CID 113077135
1-[4-(4-methylpiperidin-1-yl)phenyl]-4-propylsulfonylpiperazine
CID 113079079
1-ethylsulfonyl-4-(4-piperidin-1-ylphenyl)piperazine
CID 113079021
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
2-(4-butylsulfonylpiperazin-1-yl)pyrimidine
CID 6466592
4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile
CID 3714837

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylsulfonylpiperazin-1-yl)benzonitrile?
The IUPAC name of 4-(4-butylsulfonylpiperazin-1-yl)benzonitrile (CID 113081083) is 4-(4-butylsulfonylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-butylsulfonylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 4-(4-butylsulfonylpiperazin-1-yl)benzonitrile is CCCCS(=O)(=O)N1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-(4-butylsulfonylpiperazin-1-yl)benzonitrile?
The InChIKey is HQATWBUJZXVDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-2-3-12-21(19,20)18-10-8-17(9-11-18)15-6-4-14(13-16)5-7-15/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 4-(4-butylsulfonylpiperazin-1-yl)benzonitrile?
4-(4-butylsulfonylpiperazin-1-yl)benzonitrile has a molecular weight of 307.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylsulfonylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 113081083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).