N-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide

C15H16FNO2S2 — CID 3138895

IUPACN-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCSCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C15H16FNO2S2/c16-14-6-8-15(9-7-14)21(18,19)17-10-11-20-12-13-4-2-1-3-5-13/h1-9,17H,10-12H2
InChIKeyHQTUVRRPBBHIKY-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.04
Rot. Bonds7

About N-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide

N-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide (PubChem CID 3138895) has the molecular formula C15H16FNO2S2 and a molecular weight of 325.43 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide
PubChem CID3138895
Molecular FormulaC15H16FNO2S2
Molecular Weight325.43 g/mol
Exact Mass325.06
IUPAC NameN-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCSCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C15H16FNO2S2/c16-14-6-8-15(9-7-14)21(18,19)17-10-11-20-12-13-4-2-1-3-5-13/h1-9,17H,10-12H2
InChIKeyHQTUVRRPBBHIKY-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.04
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

4-Benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide
CID 71584328
4-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 668799
N-[2-(4-fluorophenyl)ethyl]-1-phenylmethanesulfonamide
CID 807610
2-fluoro-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 3715583
N-[2-(benzylsulfanyl)ethyl]methanesulfonamide
CID 2197817
2,4,6-Trimethyl-N-(2,2,2-trifluoro-1-phenylsulfanylmethylethyl)benzene-sulfonamide
CID 24983460
N-(3-phenylpropyl)benzenesulfonamide
CID 3600699
4-fluoro-N-{2-[(4-methylphenyl)thio]ethyl}benzenesulfonamide
CID 2275256
4-fluoro-N-[2-(phenylsulfanyl)ethyl]benzenesulfonamide
CID 2276062
N-[2-(tert-butylsulfanyl)ethyl]-4-methylbenzenesulfonamide
CID 2288073
N-{2-[(4-methylbenzyl)sulfanyl]ethyl}benzenesulfonamide
CID 2899493
2-Phenylmethanesulfonylethan-1-amine
CID 24700407

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide (CID 3138895) is N-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide is O=S(=O)(NCCSCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide?
The InChIKey is HQTUVRRPBBHIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S2/c16-14-6-8-15(9-7-14)21(18,19)17-10-11-20-12-13-4-2-1-3-5-13/h1-9,17H,10-12H2.
What are the key properties of N-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide?
N-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide has a molecular weight of 325.43 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3138895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).