3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline

C13H19F2N3O2S — CID 114542789

IUPAC3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
SMILESCC1CN(S(=O)(=O)c2c(F)cc(N)cc2F)CC(C)N1C
InChIInChI=1S/C13H19F2N3O2S/c1-8-6-18(7-9(2)17(8)3)21(19,20)13-11(14)4-10(16)5-12(13)15/h4-5,8-9H,6-7,16H2,1-3H3
InChIKeyHYVCACZXIDAGLO-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.26
Rot. Bonds2

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

3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline (PubChem CID 114542789) has the molecular formula C13H19F2N3O2S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
PubChem CID114542789
Molecular FormulaC13H19F2N3O2S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
SMILESCC1CN(S(=O)(=O)c2c(F)cc(N)cc2F)CC(C)N1C
InChIInChI=1S/C13H19F2N3O2S/c1-8-6-18(7-9(2)17(8)3)21(19,20)13-11(14)4-10(16)5-12(13)15/h4-5,8-9H,6-7,16H2,1-3H3
InChIKeyHYVCACZXIDAGLO-UHFFFAOYSA-N
XLogP1.26
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.26
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

3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542749
3,5-difluoro-4-(2-methylmorpholin-4-yl)sulfonylaniline
CID 54888968
3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542810
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline
CID 65022076
4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542775
2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542754
1-[4-(4-amino-2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 60984608
4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine
CID 114389646
1-(4-amino-2,6-difluorophenyl)sulfonyl-3-cyclopropylazetidin-3-ol
CID 107212543
4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine
CID 114540950
[4-(4-amino-2,6-difluorophenyl)sulfonylmorpholin-2-yl]methanol
CID 81205843
3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline
CID 65020777

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline (CID 114542789) is 3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline is CC1CN(S(=O)(=O)c2c(F)cc(N)cc2F)CC(C)N1C.
What is the InChIKey of 3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The InChIKey is HYVCACZXIDAGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2S/c1-8-6-18(7-9(2)17(8)3)21(19,20)13-11(14)4-10(16)5-12(13)15/h4-5,8-9H,6-7,16H2,1-3H3.
What are the key properties of 3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline has a molecular weight of 319.38 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 114542789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).