4-butan-2-ylsulfonyl-3-fluoroaniline

C10H14FNO2S — CID 81191829

IUPAC4-butan-2-ylsulfonyl-3-fluoroaniline
SMILESCCC(C)S(=O)(=O)c1ccc(N)cc1F
InChIInChI=1S/C10H14FNO2S/c1-3-7(2)15(13,14)10-5-4-8(12)6-9(10)11/h4-7H,3,12H2,1-2H3
InChIKeyUNRKOKCFZDLDOO-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.98
Rot. Bonds3

About 4-butan-2-ylsulfonyl-3-fluoroaniline

4-butan-2-ylsulfonyl-3-fluoroaniline (PubChem CID 81191829) has the molecular formula C10H14FNO2S and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-butan-2-ylsulfonyl-3-fluoroaniline.

Molecular Properties

Compound Name4-butan-2-ylsulfonyl-3-fluoroaniline
PubChem CID81191829
Molecular FormulaC10H14FNO2S
Molecular Weight231.29 g/mol
Exact Mass231.07
IUPAC Name4-butan-2-ylsulfonyl-3-fluoroaniline
SMILESCCC(C)S(=O)(=O)c1ccc(N)cc1F
InChIInChI=1S/C10H14FNO2S/c1-3-7(2)15(13,14)10-5-4-8(12)6-9(10)11/h4-7H,3,12H2,1-2H3
InChIKeyUNRKOKCFZDLDOO-UHFFFAOYSA-N
XLogP1.98
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-butan-2-ylsulfonyl-3-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

3-fluoro-4-pentan-2-ylsulfonylaniline
CID 107889499
3-butan-2-ylsulfonyl-4-methylaniline
CID 81191209
4-amino-2-fluorobenzenesulfonyl fluoride
CID 122164176
5-bromo-2-butan-2-ylsulfonylaniline
CID 81185112
4-amino-2-fluoro-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102903343
4-amino-2-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64929989
3-fluoro-4-hexylsulfonylaniline
CID 81191687
4-amino-2-fluoro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79471427
5-amino-N-butan-2-yl-2-fluorobenzenesulfonamide
CID 43255365
3-fluoro-4-(trifluoromethylsulfonyl)aniline
CID 81192069
2-butan-2-ylsulfonyl-4-methoxyaniline
CID 81207556
3-(4-amino-2-fluorophenyl)sulfonyl-N-propan-2-ylpropanamide
CID 81192554

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfonyl-3-fluoroaniline?
The IUPAC name of 4-butan-2-ylsulfonyl-3-fluoroaniline (CID 81191829) is 4-butan-2-ylsulfonyl-3-fluoroaniline.
What is the SMILES notation for 4-butan-2-ylsulfonyl-3-fluoroaniline?
The canonical SMILES for 4-butan-2-ylsulfonyl-3-fluoroaniline is CCC(C)S(=O)(=O)c1ccc(N)cc1F.
What is the InChIKey of 4-butan-2-ylsulfonyl-3-fluoroaniline?
The InChIKey is UNRKOKCFZDLDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO2S/c1-3-7(2)15(13,14)10-5-4-8(12)6-9(10)11/h4-7H,3,12H2,1-2H3.
What are the key properties of 4-butan-2-ylsulfonyl-3-fluoroaniline?
4-butan-2-ylsulfonyl-3-fluoroaniline has a molecular weight of 231.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfonyl-3-fluoroaniline is sourced from PubChem (CID 81191829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).