5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline

C13H20FN3O2S — CID 116791326

IUPAC5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline
SMILESCCN1CCN(S(=O)(=O)c2cc(N)c(C)c(F)c2)CC1
InChIInChI=1S/C13H20FN3O2S/c1-3-16-4-6-17(7-5-16)20(18,19)11-8-12(14)10(2)13(15)9-11/h8-9H,3-7,15H2,1-2H3
InChIKeyZHEOCNLYPWQXQP-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.04
Rot. Bonds3

About 5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline

5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline (PubChem CID 116791326) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline.

Molecular Properties

Compound Name5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline
PubChem CID116791326
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline
SMILESCCN1CCN(S(=O)(=O)c2cc(N)c(C)c(F)c2)CC1
InChIInChI=1S/C13H20FN3O2S/c1-3-16-4-6-17(7-5-16)20(18,19)11-8-12(14)10(2)13(15)9-11/h8-9H,3-7,15H2,1-2H3
InChIKeyZHEOCNLYPWQXQP-UHFFFAOYSA-N
XLogP1.04
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol
CID 107403556
3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline
CID 114624782
5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline
CID 114378540
5-(4-ethylpiperazin-1-yl)sulfonyl-2-methoxyaniline
CID 29040961
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501308
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline
CID 116792077
5-(4-ethylpiperazin-1-yl)sulfonylpyrimidin-2-amine
CID 46360864
1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine
CID 39845926
1-ethyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19682857
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline
CID 116791826
3-fluoro-2-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
CID 116791900

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline?
The IUPAC name of 5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline (CID 116791326) is 5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline.
What is the SMILES notation for 5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline?
The canonical SMILES for 5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline is CCN1CCN(S(=O)(=O)c2cc(N)c(C)c(F)c2)CC1.
What is the InChIKey of 5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline?
The InChIKey is ZHEOCNLYPWQXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-3-16-4-6-17(7-5-16)20(18,19)11-8-12(14)10(2)13(15)9-11/h8-9H,3-7,15H2,1-2H3.
What are the key properties of 5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline?
5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline has a molecular weight of 301.39 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline is sourced from PubChem (CID 116791326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).