5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline

C12H18FN3O2S — CID 55215595

IUPAC5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(N)c2)CCN1C
InChIInChI=1S/C12H18FN3O2S/c1-9-8-16(6-5-15(9)2)19(17,18)10-3-4-11(13)12(14)7-10/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyZYIMQOVJMPXHFZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.73
Rot. Bonds2

About 5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline

5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline (PubChem CID 55215595) has the molecular formula C12H18FN3O2S and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline.

Molecular Properties

Compound Name5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline
PubChem CID55215595
Molecular FormulaC12H18FN3O2S
Molecular Weight287.36 g/mol
Exact Mass287.11
IUPAC Name5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(N)c2)CCN1C
InChIInChI=1S/C12H18FN3O2S/c1-9-8-16(6-5-15(9)2)19(17,18)10-3-4-11(13)12(14)7-10/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyZYIMQOVJMPXHFZ-UHFFFAOYSA-N
XLogP0.73
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylpiperazine
CID 110707659
1-(3-amino-4-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677569
2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986535
1,2-dimethyl-4-(4-methylphenyl)sulfonylpiperazine
CID 110707656
2-fluoro-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54882062
4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline
CID 106491777
[4-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919400
5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 61140255
2-fluoro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline
CID 63605235
2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66392269
2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 43107737
2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
CID 114591895

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline?
The IUPAC name of 5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline (CID 55215595) is 5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline.
What is the SMILES notation for 5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline?
The canonical SMILES for 5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline is CC1CN(S(=O)(=O)c2ccc(F)c(N)c2)CCN1C.
What is the InChIKey of 5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline?
The InChIKey is ZYIMQOVJMPXHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2S/c1-9-8-16(6-5-15(9)2)19(17,18)10-3-4-11(13)12(14)7-10/h3-4,7,9H,5-6,8,14H2,1-2H3.
What are the key properties of 5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline?
5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline has a molecular weight of 287.36 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline is sourced from PubChem (CID 55215595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).