N-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide

C21H19ClFNO3S — CID 22482270

IUPACN-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2ccccc2-c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C21H19ClFNO3S/c1-14(24-28(25,26)17-10-8-16(27-2)9-11-17)18-5-3-4-6-19(18)20-12-7-15(22)13-21(20)23/h3-14,24H,1-2H3
InChIKeyXSWLJWDPEGDVEH-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.19
Rot. Bonds6

About N-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide

N-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide (PubChem CID 22482270) has the molecular formula C21H19ClFNO3S and a molecular weight of 419.91 g/mol. Its IUPAC name is N-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide
PubChem CID22482270
Molecular FormulaC21H19ClFNO3S
Molecular Weight419.91 g/mol
Exact Mass419.08
IUPAC NameN-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2ccccc2-c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C21H19ClFNO3S/c1-14(24-28(25,26)17-10-8-16(27-2)9-11-17)18-5-3-4-6-19(18)20-12-7-15(22)13-21(20)23/h3-14,24H,1-2H3
InChIKeyXSWLJWDPEGDVEH-UHFFFAOYSA-N
XLogP5.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide (CID 22482270) is N-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)c2ccccc2-c2ccc(Cl)cc2F)cc1.
What is the InChIKey of N-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is XSWLJWDPEGDVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO3S/c1-14(24-28(25,26)17-10-8-16(27-2)9-11-17)18-5-3-4-6-19(18)20-12-7-15(22)13-21(20)23/h3-14,24H,1-2H3.
What are the key properties of N-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide?
N-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 419.91 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-chloro-2-fluorophenyl)phenyl]ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 22482270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).