2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline

C13H21N3O2S — CID 63604949

IUPAC2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline
SMILESCCN1CCN(S(=O)(=O)c2ccccc2N)CC1C
InChIInChI=1S/C13H21N3O2S/c1-3-15-8-9-16(10-11(15)2)19(17,18)13-7-5-4-6-12(13)14/h4-7,11H,3,8-10,14H2,1-2H3
InChIKeyDEVJZTIDJKUERJ-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.98
Rot. Bonds3

About 2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline

2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline (PubChem CID 63604949) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline
PubChem CID63604949
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline
SMILESCCN1CCN(S(=O)(=O)c2ccccc2N)CC1C
InChIInChI=1S/C13H21N3O2S/c1-3-15-8-9-16(10-11(15)2)19(17,18)13-7-5-4-6-12(13)14/h4-7,11H,3,8-10,14H2,1-2H3
InChIKeyDEVJZTIDJKUERJ-UHFFFAOYSA-N
XLogP0.98
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.98
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-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline (CID 63604949) is 2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline is CCN1CCN(S(=O)(=O)c2ccccc2N)CC1C.
What is the InChIKey of 2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline?
The InChIKey is DEVJZTIDJKUERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-15-8-9-16(10-11(15)2)19(17,18)13-7-5-4-6-12(13)14/h4-7,11H,3,8-10,14H2,1-2H3.
What are the key properties of 2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline?
2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline has a molecular weight of 283.40 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 63604949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).