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

C13H20FN3O2S — CID 82843883

IUPAC2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline
SMILESCN1CCN(S(=O)(=O)c2ccc(N)c(F)c2)CC1(C)C
InChIInChI=1S/C13H20FN3O2S/c1-13(2)9-17(7-6-16(13)3)20(18,19)10-4-5-12(15)11(14)8-10/h4-5,8H,6-7,9,15H2,1-3H3
InChIKeyOODWMCZSYQNXBV-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.12
Rot. Bonds2

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

2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline (PubChem CID 82843883) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline
PubChem CID82843883
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline
SMILESCN1CCN(S(=O)(=O)c2ccc(N)c(F)c2)CC1(C)C
InChIInChI=1S/C13H20FN3O2S/c1-13(2)9-17(7-6-16(13)3)20(18,19)10-4-5-12(15)11(14)8-10/h4-5,8H,6-7,9,15H2,1-3H3
InChIKeyOODWMCZSYQNXBV-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-fluoro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline
CID 63605235
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 82843705
4-(2-fluorophenyl)sulfonyl-1,2,2-trimethylpiperazine
CID 63634158
2-fluoro-4-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 82844541
2-fluoro-4-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline
CID 82843726
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 82844575
4-(4-amino-3-fluorophenyl)sulfonylpiperazine-2,6-dione
CID 82843665
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluoroaniline
CID 82844225
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
2-[1-(4-amino-3-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796820
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777756

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline (CID 82843883) is 2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline is CN1CCN(S(=O)(=O)c2ccc(N)c(F)c2)CC1(C)C.
What is the InChIKey of 2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline?
The InChIKey is OODWMCZSYQNXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-13(2)9-17(7-6-16(13)3)20(18,19)10-4-5-12(15)11(14)8-10/h4-5,8H,6-7,9,15H2,1-3H3.
What are the key properties of 2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline?
2-fluoro-4-(3,3,4-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 2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 82843883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).