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

C13H14ClN3O3S — CID 103989389

IUPAC3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
SMILESCC1(C)C(=O)NCCN1S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=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)
InChIKeyAWUCIQKOHPURSD-UHFFFAOYSA-N
MW327.79 g/mol
LogP1.11
Rot. Bonds2

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 Name3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
PubChem CID103989389
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
SMILESCC1(C)C(=O)NCCN1S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=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)
InChIKeyAWUCIQKOHPURSD-UHFFFAOYSA-N
XLogP1.11
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).