2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile

C20H22ClN3O2S — CID 17473893

IUPAC2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3C#N)CC2)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-15(2)16-6-8-17(9-7-16)27(25,26)24-12-10-23(11-13-24)20-5-3-4-19(21)18(20)14-22/h3-9,15H,10-13H2,1-2H3
InChIKeyCSTPGPJRTXMBQV-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.85
Rot. Bonds4

About 2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile

2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile (PubChem CID 17473893) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
PubChem CID17473893
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3C#N)CC2)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-15(2)16-6-8-17(9-7-16)27(25,26)24-12-10-23(11-13-24)20-5-3-4-19(21)18(20)14-22/h3-9,15H,10-13H2,1-2H3
InChIKeyCSTPGPJRTXMBQV-UHFFFAOYSA-N
XLogP3.85
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile (CID 17473893) is 2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile is CC(C)c1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3C#N)CC2)cc1.
What is the InChIKey of 2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is CSTPGPJRTXMBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-15(2)16-6-8-17(9-7-16)27(25,26)24-12-10-23(11-13-24)20-5-3-4-19(21)18(20)14-22/h3-9,15H,10-13H2,1-2H3.
What are the key properties of 2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile?
2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 403.94 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 17473893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).