2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile

C14H17N3O3S — CID 62646440

IUPAC2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(CC#N)CC2)cc1
InChIInChI=1S/C14H17N3O3S/c1-21(19,20)13-4-2-12(3-5-13)14(18)17-10-8-16(7-6-15)9-11-17/h2-5H,7-11H2,1H3
InChIKeyBFCHEEDPUIDROY-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.37
Rot. Bonds3

About 2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile

2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 62646440) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile
PubChem CID62646440
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(CC#N)CC2)cc1
InChIInChI=1S/C14H17N3O3S/c1-21(19,20)13-4-2-12(3-5-13)14(18)17-10-8-16(7-6-15)9-11-17/h2-5H,7-11H2,1H3
InChIKeyBFCHEEDPUIDROY-UHFFFAOYSA-N
XLogP0.37
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 43393803
2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705306
2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 28705312
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686
4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde
CID 110764797
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 60728604
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705338
2-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 115694750
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 55641955
(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403609
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile (CID 62646440) is 2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile is CS(=O)(=O)c1ccc(C(=O)N2CCN(CC#N)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is BFCHEEDPUIDROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-21(19,20)13-4-2-12(3-5-13)14(18)17-10-8-16(7-6-15)9-11-17/h2-5H,7-11H2,1H3.
What are the key properties of 2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile?
2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 307.38 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 62646440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).