4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline

C13H20FN3O2S — CID 114542775

IUPAC4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
SMILESCC1CN(S(=O)(=O)c2cc(F)ccc2N)CC(C)N1C
InChIInChI=1S/C13H20FN3O2S/c1-9-7-17(8-10(2)16(9)3)20(18,19)13-6-11(14)4-5-12(13)15/h4-6,9-10H,7-8,15H2,1-3H3
InChIKeyYDHQDXHRUJBOFH-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.12
Rot. Bonds2

About 4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline

4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline (PubChem CID 114542775) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
PubChem CID114542775
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
SMILESCC1CN(S(=O)(=O)c2cc(F)ccc2N)CC(C)N1C
InChIInChI=1S/C13H20FN3O2S/c1-9-7-17(8-10(2)16(9)3)20(18,19)13-6-11(14)4-5-12(13)15/h4-6,9-10H,7-8,15H2,1-3H3
InChIKeyYDHQDXHRUJBOFH-UHFFFAOYSA-N
XLogP1.12
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.12
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

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline
CID 93398177
1-(2-amino-5-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677579
(3R)-1-(2-amino-5-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 94895330
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline
CID 60986308
4-fluoro-2-(3-propoxypiperidin-1-yl)sulfonylaniline
CID 61170931
2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
CID 62205363
3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542789
4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine
CID 114389646
3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542810
1-(2-amino-5-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxamide
CID 61139549
2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542754
2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542755

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline (CID 114542775) is 4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline is CC1CN(S(=O)(=O)c2cc(F)ccc2N)CC(C)N1C.
What is the InChIKey of 4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The InChIKey is YDHQDXHRUJBOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-9-7-17(8-10(2)16(9)3)20(18,19)13-6-11(14)4-5-12(13)15/h4-6,9-10H,7-8,15H2,1-3H3.
What are the key properties of 4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline has a molecular weight of 301.39 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 114542775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).