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

C13H21N3O2S — CID 54503917

IUPAC4-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
SMILESCN1CCN(CCS(=O)(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C13H21N3O2S/c1-15-6-8-16(9-7-15)10-11-19(17,18)13-4-2-12(14)3-5-13/h2-5H,6-11,14H2,1H3
InChIKeyYEJJKXWMZLFTJW-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.29
Rot. Bonds4

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

4-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline (PubChem CID 54503917) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
PubChem CID54503917
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name4-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
SMILESCN1CCN(CCS(=O)(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C13H21N3O2S/c1-15-6-8-16(9-7-15)10-11-19(17,18)13-4-2-12(14)3-5-13/h2-5H,6-11,14H2,1H3
InChIKeyYEJJKXWMZLFTJW-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline (CID 54503917) is 4-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline is CN1CCN(CCS(=O)(=O)c2ccc(N)cc2)CC1.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline?
The InChIKey is YEJJKXWMZLFTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-15-6-8-16(9-7-15)10-11-19(17,18)13-4-2-12(14)3-5-13/h2-5H,6-11,14H2,1H3.
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline?
4-[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 4-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline is sourced from PubChem (CID 54503917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).