2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide

C17H18Cl2FNO2S2 — CID 1487515

IUPAC2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide
SMILESCC(C)(CNS(=O)(=O)c1cc(Cl)ccc1Cl)SCc1ccc(F)cc1
InChIInChI=1S/C17H18Cl2FNO2S2/c1-17(2,24-10-12-3-6-14(20)7-4-12)11-21-25(22,23)16-9-13(18)5-8-15(16)19/h3-9,21H,10-11H2,1-2H3
InChIKeyKHMVXDIFKBJOLX-UHFFFAOYSA-N
MW422.37 g/mol
LogP5.12
Rot. Bonds7

About 2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide

2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide (PubChem CID 1487515) has the molecular formula C17H18Cl2FNO2S2 and a molecular weight of 422.37 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide
PubChem CID1487515
Molecular FormulaC17H18Cl2FNO2S2
Molecular Weight422.37 g/mol
Exact Mass421.01
IUPAC Name2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide
SMILESCC(C)(CNS(=O)(=O)c1cc(Cl)ccc1Cl)SCc1ccc(F)cc1
InChIInChI=1S/C17H18Cl2FNO2S2/c1-17(2,24-10-12-3-6-14(20)7-4-12)11-21-25(22,23)16-9-13(18)5-8-15(16)19/h3-9,21H,10-11H2,1-2H3
InChIKeyKHMVXDIFKBJOLX-UHFFFAOYSA-N
XLogP5.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.37
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-N-(2,3-dihydroxy-2-methylpropyl)benzenesulfonamide
CID 66170118
2-chloro-N-(5-chloro-2,2-dimethylpentyl)-5-fluorobenzenesulfonamide
CID 106146182
N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide
CID 43604538
[4-[[(2,5-dichlorophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191359
2-chloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 106386170
2,5-dichloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 1006558
2,5-dichloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 4858598
2-chloro-5-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 115752308
2,5-dichloro-N-(2-chloro-4-fluorophenyl)benzenesulfonamide
CID 26969901
N-(2-aminoethyl)-2-chloro-5-fluorobenzenesulfonamide;hydrochloride
CID 86780565
2,5-dichloro-N-(2,4-difluorophenyl)benzenesulfonamide
CID 3702583
2,5-dichloro-N-(2,5-dichlorophenyl)sulfonylbenzenesulfonamide
CID 121010955

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide (CID 1487515) is 2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide is CC(C)(CNS(=O)(=O)c1cc(Cl)ccc1Cl)SCc1ccc(F)cc1.
What is the InChIKey of 2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide?
The InChIKey is KHMVXDIFKBJOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FNO2S2/c1-17(2,24-10-12-3-6-14(20)7-4-12)11-21-25(22,23)16-9-13(18)5-8-15(16)19/h3-9,21H,10-11H2,1-2H3.
What are the key properties of 2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide?
2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide has a molecular weight of 422.37 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]benzenesulfonamide is sourced from PubChem (CID 1487515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).