2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline

C13H21N3O2S — CID 82891510

IUPAC2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
SMILESCN1CCN(CCS(=O)(=O)c2ccccc2N)CC1
InChIInChI=1S/C13H21N3O2S/c1-15-6-8-16(9-7-15)10-11-19(17,18)13-5-3-2-4-12(13)14/h2-5H,6-11,14H2,1H3
InChIKeyQZPIZLCPHGCYIG-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.29
Rot. Bonds4

About 2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline

2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline (PubChem CID 82891510) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
PubChem CID82891510
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
SMILESCN1CCN(CCS(=O)(=O)c2ccccc2N)CC1
InChIInChI=1S/C13H21N3O2S/c1-15-6-8-16(9-7-15)10-11-19(17,18)13-5-3-2-4-12(13)14/h2-5H,6-11,14H2,1H3
InChIKeyQZPIZLCPHGCYIG-UHFFFAOYSA-N
XLogP0.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60924476
4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
CID 82888470
2-(2-aminophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone
CID 61367606
2-(2-tert-butylsulfonylethylsulfonyl)aniline
CID 106728928
2-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diamine
CID 22184577
2-dodecylsulfonylaniline
CID 19779074
5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline
CID 114015319
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
(2R)-1-[4-[2-(2-aminophenyl)sulfonylethyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 69008465
1-benzyl-4-(2-methylsulfonylethyl)piperazine
CID 78787270
1-(2-methylsulfonylethyl)-4-phenylpiperazine
CID 70946596
2-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60703082

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline (CID 82891510) is 2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline is CN1CCN(CCS(=O)(=O)c2ccccc2N)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline?
The InChIKey is QZPIZLCPHGCYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-15-6-8-16(9-7-15)10-11-19(17,18)13-5-3-2-4-12(13)14/h2-5H,6-11,14H2,1H3.
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline?
2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline has a molecular weight of 283.40 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline is sourced from PubChem (CID 82891510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).