4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide

C17H20FNO2S2 — CID 100690360

IUPAC4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESCc1cccc(CSCCNS(=O)(=O)c2ccc(F)cc2C)c1
InChIInChI=1S/C17H20FNO2S2/c1-13-4-3-5-15(10-13)12-22-9-8-19-23(20,21)17-7-6-16(18)11-14(17)2/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeySERQORJRTBKKIA-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.65
Rot. Bonds7

About 4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide

4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide (PubChem CID 100690360) has the molecular formula C17H20FNO2S2 and a molecular weight of 353.48 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
PubChem CID100690360
Molecular FormulaC17H20FNO2S2
Molecular Weight353.48 g/mol
Exact Mass353.09
IUPAC Name4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESCc1cccc(CSCCNS(=O)(=O)c2ccc(F)cc2C)c1
InChIInChI=1S/C17H20FNO2S2/c1-13-4-3-5-15(10-13)12-22-9-8-19-23(20,21)17-7-6-16(18)11-14(17)2/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeySERQORJRTBKKIA-UHFFFAOYSA-N
XLogP3.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.65
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-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 100690126
4-fluoro-2-methyl-N-[3-(3-methylphenyl)propyl]benzenesulfonamide
CID 84505251
N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 95177267
3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63517278
4-fluoro-N-(4-iodobutyl)-2-methylbenzenesulfonamide
CID 106846623
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
CID 3291034
2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 47264299
2,5-difluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 47155184
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
4-fluoro-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 110716621
4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63516800
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114008823

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide (CID 100690360) is 4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide is Cc1cccc(CSCCNS(=O)(=O)c2ccc(F)cc2C)c1.
What is the InChIKey of 4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The InChIKey is SERQORJRTBKKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2S2/c1-13-4-3-5-15(10-13)12-22-9-8-19-23(20,21)17-7-6-16(18)11-14(17)2/h3-7,10-11,19H,8-9,12H2,1-2H3.
What are the key properties of 4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide has a molecular weight of 353.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 100690360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).