3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide

C16H17F2NO2S2 — CID 39632696

IUPAC3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCSc2ccc(F)cc2)cc1F
InChIInChI=1S/C16H17F2NO2S2/c1-12-3-8-15(11-16(12)18)23(20,21)19-9-2-10-22-14-6-4-13(17)5-7-14/h3-8,11,19H,2,9-10H2,1H3
InChIKeyXVZWHMHQOXCNED-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.73
Rot. Bonds7

About 3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide

3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide (PubChem CID 39632696) has the molecular formula C16H17F2NO2S2 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide
PubChem CID39632696
Molecular FormulaC16H17F2NO2S2
Molecular Weight357.45 g/mol
Exact Mass357.07
IUPAC Name3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCSc2ccc(F)cc2)cc1F
InChIInChI=1S/C16H17F2NO2S2/c1-12-3-8-15(11-16(12)18)23(20,21)19-9-2-10-22-14-6-4-13(17)5-7-14/h3-8,11,19H,2,9-10H2,1H3
InChIKeyXVZWHMHQOXCNED-UHFFFAOYSA-N
XLogP3.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 39634777
N-[3-(4-fluorophenyl)sulfanylpropyl]methanesulfonamide
CID 47013157
N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 26635601
N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide
CID 43598658
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
4-chloro-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]benzenesulfonamide
CID 70120495
N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide
CID 141168989
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide
CID 55100399
5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide
CID 26635620
3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63981154
3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide
CID 71997436
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 39620815

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide (CID 39632696) is 3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCSc2ccc(F)cc2)cc1F.
What is the InChIKey of 3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is XVZWHMHQOXCNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO2S2/c1-12-3-8-15(11-16(12)18)23(20,21)19-9-2-10-22-14-6-4-13(17)5-7-14/h3-8,11,19H,2,9-10H2,1H3.
What are the key properties of 3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide?
3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 357.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 39632696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).