3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide

C21H19ClFNO2S — CID 46023151

IUPAC3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide
SMILESCc1ccc(N(C(C)c2ccccc2)S(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C21H19ClFNO2S/c1-15-8-10-18(11-9-15)24(16(2)17-6-4-3-5-7-17)27(25,26)19-12-13-21(23)20(22)14-19/h3-14,16H,1-2H3
InChIKeyLCGRCXOIMHGTBJ-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.74
Rot. Bonds5

About 3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide

3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide (PubChem CID 46023151) has the molecular formula C21H19ClFNO2S and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide
PubChem CID46023151
Molecular FormulaC21H19ClFNO2S
Molecular Weight403.91 g/mol
Exact Mass403.08
IUPAC Name3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide
SMILESCc1ccc(N(C(C)c2ccccc2)S(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C21H19ClFNO2S/c1-15-8-10-18(11-9-15)24(16(2)17-6-4-3-5-7-17)27(25,26)19-12-13-21(23)20(22)14-19/h3-14,16H,1-2H3
InChIKeyLCGRCXOIMHGTBJ-UHFFFAOYSA-N
XLogP5.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide (CID 46023151) is 3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide is Cc1ccc(N(C(C)c2ccccc2)S(=O)(=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide?
The InChIKey is LCGRCXOIMHGTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO2S/c1-15-8-10-18(11-9-15)24(16(2)17-6-4-3-5-7-17)27(25,26)19-12-13-21(23)20(22)14-19/h3-14,16H,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide?
3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide has a molecular weight of 403.91 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 46023151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).