N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide

C16H17ClFNO2S2 — CID 100690126

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCSCc1cccc(Cl)c1
InChIInChI=1S/C16H17ClFNO2S2/c1-12-9-15(18)5-6-16(12)23(20,21)19-7-8-22-11-13-3-2-4-14(17)10-13/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyGDWCUFSMRFBPFK-UHFFFAOYSA-N
MW373.90 g/mol
LogP4.00
Rot. Bonds7

About N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 100690126) has the molecular formula C16H17ClFNO2S2 and a molecular weight of 373.90 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID100690126
Molecular FormulaC16H17ClFNO2S2
Molecular Weight373.90 g/mol
Exact Mass373.04
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCSCc1cccc(Cl)c1
InChIInChI=1S/C16H17ClFNO2S2/c1-12-9-15(18)5-6-16(12)23(20,21)19-7-8-22-11-13-3-2-4-14(17)10-13/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyGDWCUFSMRFBPFK-UHFFFAOYSA-N
XLogP4.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.90
LogP ≤ 54.00
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-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 100690360
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
CID 3291034
2,5-dichloro-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 3926813
N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 95177267
4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2274954
4-fluoro-N-(4-iodobutyl)-2-methylbenzenesulfonamide
CID 106846623
4-fluoro-2-methyl-N-[3-(3-methylphenyl)propyl]benzenesulfonamide
CID 84505251
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114008823
4-chloro-N-[2-(3-chlorophenyl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 19680922
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 113102997
4-fluoro-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 110716621

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 100690126) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCSCc1cccc(Cl)c1.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is GDWCUFSMRFBPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2S2/c1-12-9-15(18)5-6-16(12)23(20,21)19-7-8-22-11-13-3-2-4-14(17)10-13/h2-6,9-10,19H,7-8,11H2,1H3.
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 373.90 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 100690126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).