2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile

C16H16ClN3O2S2 — CID 110349497

IUPAC2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1cccs1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H16ClN3O2S2/c17-13-3-1-4-14(11-13)24(21,22)20-8-6-19(7-9-20)15(12-18)16-5-2-10-23-16/h1-5,10-11,15H,6-9H2
InChIKeyVSUAHMPIXPLEHR-UHFFFAOYSA-N
MW381.91 g/mol
LogP2.97
Rot. Bonds4

About 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile

2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile (PubChem CID 110349497) has the molecular formula C16H16ClN3O2S2 and a molecular weight of 381.91 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
PubChem CID110349497
Molecular FormulaC16H16ClN3O2S2
Molecular Weight381.91 g/mol
Exact Mass381.04
IUPAC Name2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1cccs1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H16ClN3O2S2/c17-13-3-1-4-14(11-13)24(21,22)20-8-6-19(7-9-20)15(12-18)16-5-2-10-23-16/h1-5,10-11,15H,6-9H2
InChIKeyVSUAHMPIXPLEHR-UHFFFAOYSA-N
XLogP2.97
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349466
2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349496
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
CID 110350218
2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349475
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile
CID 112799273
4-amino-1-(3-chlorophenyl)sulfonylpiperidine-4-carbonitrile
CID 66817154
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349488
1-(3-chlorophenyl)sulfonyl-4-[(S)-(4-methylphenyl)-phenylmethyl]piperazine
CID 92770848
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 110350399
(2S)-2-piperazin-1-yl-2-thiophen-2-ylacetonitrile
CID 8893243
1-(3-chlorophenyl)sulfonyl-4-(2-methylpropyl)piperazine;hydrochloride
CID 163331804

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile (CID 110349497) is 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile is N#CC(c1cccs1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The InChIKey is VSUAHMPIXPLEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S2/c17-13-3-1-4-14(11-13)24(21,22)20-8-6-19(7-9-20)15(12-18)16-5-2-10-23-16/h1-5,10-11,15H,6-9H2.
What are the key properties of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile has a molecular weight of 381.91 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 110349497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).