N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide

C15H13ClF3NO2S2 — CID 2741292

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCSCc1c(F)cccc1Cl)c1c(F)cccc1F
InChIInChI=1S/C15H13ClF3NO2S2/c16-11-3-1-4-12(17)10(11)9-23-8-7-20-24(21,22)15-13(18)5-2-6-14(15)19/h1-6,20H,7-9H2
InChIKeyLHXDGBCKJNYJIT-UHFFFAOYSA-N
MW395.86 g/mol
LogP3.97
Rot. Bonds7

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide (PubChem CID 2741292) has the molecular formula C15H13ClF3NO2S2 and a molecular weight of 395.86 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide
PubChem CID2741292
Molecular FormulaC15H13ClF3NO2S2
Molecular Weight395.86 g/mol
Exact Mass395.00
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCSCc1c(F)cccc1Cl)c1c(F)cccc1F
InChIInChI=1S/C15H13ClF3NO2S2/c16-11-3-1-4-12(17)10(11)9-23-8-7-20-24(21,22)15-13(18)5-2-6-14(15)19/h1-6,20H,7-9H2
InChIKeyLHXDGBCKJNYJIT-UHFFFAOYSA-N
XLogP3.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.97
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

N-{2-[(2,6-dichlorobenzyl)sulfanyl]ethyl}methanesulfonamide
CID 2177616
1-(2-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]methanesulfonamide
CID 2987124
N-{2-[(2-chloro-6-fluorobenzyl)sulfanyl]ethyl}methanesulfonamide
CID 2175588
N-[2-(benzylsulfanyl)ethyl]-4-chlorobenzenesulfonamide
CID 2274560
N-{2-[(4-chlorophenyl)thio]ethyl}-4-fluorobenzenesulfonamide
CID 2274741
N-[2-(4-chlorophenyl)ethyl]-3,4-difluorobenzenesulfonamide
CID 2404283
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804971
N-[(2-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 975310
N-{2-[(4-chlorobenzyl)sulfanyl]-2-methylpropyl}-4-fluorobenzenesulfonamide
CID 1480866
2,5-dichloro-N-{2-[(4-fluorobenzyl)sulfanyl]-2-methylpropyl}benzenesulfonamide
CID 1487515
4-chloro-N-{2-[(4-fluorobenzyl)sulfanyl]-2-methylpropyl}benzenesulfonamide
CID 1487519
N-{2-[(2-chloro-6-fluorobenzyl)sulfanyl]ethyl}benzenesulfonamide
CID 2174897

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide (CID 2741292) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide is O=S(=O)(NCCSCc1c(F)cccc1Cl)c1c(F)cccc1F.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is LHXDGBCKJNYJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO2S2/c16-11-3-1-4-12(17)10(11)9-23-8-7-20-24(21,22)15-13(18)5-2-6-14(15)19/h1-6,20H,7-9H2.
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 395.86 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 2741292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).