5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide

C21H19ClFNO3S — CID 46023144

IUPAC5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(N(C(C)c2ccccc2)S(=O)(=O)c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C21H19ClFNO3S/c1-15(16-6-4-3-5-7-16)24(18-9-11-19(27-2)12-10-18)28(25,26)21-14-17(22)8-13-20(21)23/h3-15H,1-2H3
InChIKeyOJDALJDBINMNEI-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.44
Rot. Bonds6

About 5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide

5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide (PubChem CID 46023144) has the molecular formula C21H19ClFNO3S and a molecular weight of 419.91 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide
PubChem CID46023144
Molecular FormulaC21H19ClFNO3S
Molecular Weight419.91 g/mol
Exact Mass419.08
IUPAC Name5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(N(C(C)c2ccccc2)S(=O)(=O)c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C21H19ClFNO3S/c1-15(16-6-4-3-5-7-16)24(18-9-11-19(27-2)12-10-18)28(25,26)21-14-17(22)8-13-20(21)23/h3-15H,1-2H3
InChIKeyOJDALJDBINMNEI-UHFFFAOYSA-N
XLogP5.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]-2-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 42842005
5-chloro-N-[1-(4-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-2-fluorobenzenesulfonamide
CID 46023207
2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 93207276
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 93207470
3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 93207679
3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 42842026
4-chloro-N-(4-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 93207230
3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 93207529
3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide
CID 46023151
N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide
CID 42841994
4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46022049
N-[1-(4-methoxyphenyl)ethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 42841654

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide (CID 46023144) is 5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide is COc1ccc(N(C(C)c2ccccc2)S(=O)(=O)c2cc(Cl)ccc2F)cc1.
What is the InChIKey of 5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide?
The InChIKey is OJDALJDBINMNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO3S/c1-15(16-6-4-3-5-7-16)24(18-9-11-19(27-2)12-10-18)28(25,26)21-14-17(22)8-13-20(21)23/h3-15H,1-2H3.
What are the key properties of 5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide?
5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide has a molecular weight of 419.91 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 46023144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).