2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline

C13H21N3O2S — CID 63604384

IUPAC2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C13H21N3O2S/c1-10-5-4-6-12(14)13(10)19(17,18)16-8-7-15(3)11(2)9-16/h4-6,11H,7-9,14H2,1-3H3
InChIKeyHINJYQKXTKQHIZ-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.90
Rot. Bonds2

About 2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline

2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline (PubChem CID 63604384) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline.

Molecular Properties

Compound Name2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline
PubChem CID63604384
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C13H21N3O2S/c1-10-5-4-6-12(14)13(10)19(17,18)16-8-7-15(3)11(2)9-16/h4-6,11H,7-9,14H2,1-3H3
InChIKeyHINJYQKXTKQHIZ-UHFFFAOYSA-N
XLogP0.90
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline?
The IUPAC name of 2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline (CID 63604384) is 2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline.
What is the SMILES notation for 2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline?
The canonical SMILES for 2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline is Cc1cccc(N)c1S(=O)(=O)N1CCN(C)C(C)C1.
What is the InChIKey of 2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline?
The InChIKey is HINJYQKXTKQHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10-5-4-6-12(14)13(10)19(17,18)16-8-7-15(3)11(2)9-16/h4-6,11H,7-9,14H2,1-3H3.
What are the key properties of 2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline?
2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline has a molecular weight of 283.40 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline is sourced from PubChem (CID 63604384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).