3-(butylsulfonylmethyl)-5-fluoroaniline

C11H16FNO2S — CID 112648326

IUPAC3-(butylsulfonylmethyl)-5-fluoroaniline
SMILESCCCCS(=O)(=O)Cc1cc(N)cc(F)c1
InChIInChI=1S/C11H16FNO2S/c1-2-3-4-16(14,15)8-9-5-10(12)7-11(13)6-9/h5-7H,2-4,8,13H2,1H3
InChIKeyLDCUCFJLBWXFHS-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.12
Rot. Bonds5

About 3-(butylsulfonylmethyl)-5-fluoroaniline

3-(butylsulfonylmethyl)-5-fluoroaniline (PubChem CID 112648326) has the molecular formula C11H16FNO2S and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(butylsulfonylmethyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(butylsulfonylmethyl)-5-fluoroaniline
PubChem CID112648326
Molecular FormulaC11H16FNO2S
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC Name3-(butylsulfonylmethyl)-5-fluoroaniline
SMILESCCCCS(=O)(=O)Cc1cc(N)cc(F)c1
InChIInChI=1S/C11H16FNO2S/c1-2-3-4-16(14,15)8-9-5-10(12)7-11(13)6-9/h5-7H,2-4,8,13H2,1H3
InChIKeyLDCUCFJLBWXFHS-UHFFFAOYSA-N
XLogP2.12
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(butylsulfonylmethyl)-5-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-Methanesulfonyl-3-methylaniline
CID 825918
N-(3-fluorophenyl)-1-phenylmethanesulfonamide
CID 872253
(E)-N-(4-Fluorophenyl)-2-Phenylethenesulfonamide
CID 730266
N-(4-fluorophenyl)-1-phenylmethanesulfonamide
CID 669259
N-(3,5-dimethylphenyl)-1-phenylmethanesulfonamide
CID 743583
N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 594873
5-Amino-1,3-dihydro-2lambda6-benzothiophene-2,2-dione
CID 2821917
2-(Methanesulfinylmethyl)aniline
CID 13350293
2-(Methylsulfonyl)-5-(trifluoromethyl)aniline
CID 2782732
N-(4-amino-2-methylphenyl)ethane-1-sulfonamide
CID 16770466
2-(Ethylsulfonyl)-5-trifluoromethylaniline
CID 220598
N-(3-fluoro-4-methylphenyl)methanesulfonamide
CID 6468763

Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfonylmethyl)-5-fluoroaniline?
The IUPAC name of 3-(butylsulfonylmethyl)-5-fluoroaniline (CID 112648326) is 3-(butylsulfonylmethyl)-5-fluoroaniline.
What is the SMILES notation for 3-(butylsulfonylmethyl)-5-fluoroaniline?
The canonical SMILES for 3-(butylsulfonylmethyl)-5-fluoroaniline is CCCCS(=O)(=O)Cc1cc(N)cc(F)c1.
What is the InChIKey of 3-(butylsulfonylmethyl)-5-fluoroaniline?
The InChIKey is LDCUCFJLBWXFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S/c1-2-3-4-16(14,15)8-9-5-10(12)7-11(13)6-9/h5-7H,2-4,8,13H2,1H3.
What are the key properties of 3-(butylsulfonylmethyl)-5-fluoroaniline?
3-(butylsulfonylmethyl)-5-fluoroaniline has a molecular weight of 245.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfonylmethyl)-5-fluoroaniline is sourced from PubChem (CID 112648326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).