4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline

C15H16FNO3S — CID 43444223

IUPAC4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline
SMILESNc1ccc(OCCCS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H16FNO3S/c16-12-2-8-15(9-3-12)21(18,19)11-1-10-20-14-6-4-13(17)5-7-14/h2-9H,1,10-11,17H2
InChIKeyDEABVSFUUFATIB-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.65
Rot. Bonds6

About 4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline

4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline (PubChem CID 43444223) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline
PubChem CID43444223
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline
SMILESNc1ccc(OCCCS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H16FNO3S/c16-12-2-8-15(9-3-12)21(18,19)11-1-10-20-14-6-4-13(17)5-7-14/h2-9H,1,10-11,17H2
InChIKeyDEABVSFUUFATIB-UHFFFAOYSA-N
XLogP2.65
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-fluorophenoxy)ethylsulfonyl]aniline
CID 39404405
4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
CID 39398000
4-[3-(3-bromophenyl)sulfonylpropoxy]aniline
CID 62805519
4-(4-fluorophenyl)sulfonylbutan-1-amine
CID 28753396
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
CID 3127035
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
4-[2-(4-fluorophenyl)sulfanylethoxy]aniline
CID 43366307
2-[2-(4-fluorophenyl)sulfonylethoxy]ethanamine
CID 94689042
5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid
CID 123168445
4-fluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
CID 60602045
5-[2-(4-fluorophenyl)sulfonylethoxy]-2-hydroxybenzoic acid
CID 54007123
2-methyl-4-(3-phenoxypropylsulfonyl)aniline
CID 81184132

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline?
The IUPAC name of 4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline (CID 43444223) is 4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline.
What is the SMILES notation for 4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline?
The canonical SMILES for 4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline is Nc1ccc(OCCCS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline?
The InChIKey is DEABVSFUUFATIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c16-12-2-8-15(9-3-12)21(18,19)11-1-10-20-14-6-4-13(17)5-7-14/h2-9H,1,10-11,17H2.
What are the key properties of 4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline?
4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline has a molecular weight of 309.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline is sourced from PubChem (CID 43444223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).