3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline

C13H19ClFN3O2S — CID 43257301

IUPAC3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline
SMILESCCCN1CCN(S(=O)(=O)c2cc(N)cc(Cl)c2F)CC1
InChIInChI=1S/C13H19ClFN3O2S/c1-2-3-17-4-6-18(7-5-17)21(19,20)12-9-10(16)8-11(14)13(12)15/h8-9H,2-7,16H2,1H3
InChIKeyAOKZPUKLNNRJIU-UHFFFAOYSA-N
MW335.83 g/mol
LogP1.78
Rot. Bonds4

About 3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline

3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline (PubChem CID 43257301) has the molecular formula C13H19ClFN3O2S and a molecular weight of 335.83 g/mol. Its IUPAC name is 3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline
PubChem CID43257301
Molecular FormulaC13H19ClFN3O2S
Molecular Weight335.83 g/mol
Exact Mass335.09
IUPAC Name3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline
SMILESCCCN1CCN(S(=O)(=O)c2cc(N)cc(Cl)c2F)CC1
InChIInChI=1S/C13H19ClFN3O2S/c1-2-3-17-4-6-18(7-5-17)21(19,20)12-9-10(16)8-11(14)13(12)15/h8-9H,2-7,16H2,1H3
InChIKeyAOKZPUKLNNRJIU-UHFFFAOYSA-N
XLogP1.78
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 51.78
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 3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline (CID 43257301) is 3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline is CCCN1CCN(S(=O)(=O)c2cc(N)cc(Cl)c2F)CC1.
What is the InChIKey of 3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline?
The InChIKey is AOKZPUKLNNRJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3O2S/c1-2-3-17-4-6-18(7-5-17)21(19,20)12-9-10(16)8-11(14)13(12)15/h8-9H,2-7,16H2,1H3.
What are the key properties of 3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline?
3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline has a molecular weight of 335.83 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-5-(4-propylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 43257301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).