3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile

C₁₃H₁₄ClN₃O₃S — CID 103989389

About 3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile

3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 103989389) has the molecular formula C₁₃H₁₄ClN₃O₃S and a molecular weight of 327.79 g/mol. Its IUPAC name is 3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
• PubChem CID: 103989389
• Molecular Formula: C₁₃H₁₄ClN₃O₃S
• Molecular Weight: 327.79 g/mol
• Exact Mass: 327.04
• IUPAC Name: 3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
• SMILES: CC1(C)C(=O)NCCN1S(=O)(=O)c1ccc(C#N)cc1Cl
• InChI: InChI=1S/C13H14ClN3O3S/c1-13(2)12(18)16-5-6-17(13)21(19,20)11-4-3-9(8-15)7-10(11)14/h3-4,7H,5-6H2,1-2H3,(H,16,18)
• InChIKey: AWUCIQKOHPURSD-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 90.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.79
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile?

The IUPAC name of 3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile (CID 103989389) is 3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile.

What is the SMILES notation for 3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile?

The canonical SMILES for 3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile is CC1(C)C(=O)NCCN1S(=O)(=O)c1ccc(C#N)cc1Cl.

What is the InChIKey of 3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile?

The InChIKey is AWUCIQKOHPURSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-13(2)12(18)16-5-6-17(13)21(19,20)11-4-3-9(8-15)7-10(11)14/h3-4,7H,5-6H2,1-2H3,(H,16,18).

What are the key properties of 3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile?

3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 327.79 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 103989389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103989389 — identifiers, structure, computed properties (public domain)

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