2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline

C11H16ClN3O2S — CID 4962772

IUPAC2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline
SMILESCN1CCN(S(=O)(=O)c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C11H16ClN3O2S/c1-14-4-6-15(7-5-14)18(16,17)9-2-3-10(12)11(13)8-9/h2-3,8H,4-7,13H2,1H3
InChIKeyFHORSCVYNQWSDW-UHFFFAOYSA-N
MW289.79 g/mol
LogP0.86
Rot. Bonds2

About 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline

2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline (PubChem CID 4962772) has the molecular formula C11H16ClN3O2S and a molecular weight of 289.79 g/mol. Its IUPAC name is 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline
PubChem CID4962772
Molecular FormulaC11H16ClN3O2S
Molecular Weight289.79 g/mol
Exact Mass289.07
IUPAC Name2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline
SMILESCN1CCN(S(=O)(=O)c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C11H16ClN3O2S/c1-14-4-6-15(7-5-14)18(16,17)9-2-3-10(12)11(13)8-9/h2-3,8H,4-7,13H2,1H3
InChIKeyFHORSCVYNQWSDW-UHFFFAOYSA-N
XLogP0.86
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline (CID 4962772) is 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline is CN1CCN(S(=O)(=O)c2ccc(Cl)c(N)c2)CC1.
What is the InChIKey of 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline?
The InChIKey is FHORSCVYNQWSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2S/c1-14-4-6-15(7-5-14)18(16,17)9-2-3-10(12)11(13)8-9/h2-3,8H,4-7,13H2,1H3.
What are the key properties of 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline?
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline has a molecular weight of 289.79 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-methylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 4962772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).