4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide

C16H19FN2O3S — CID 97337881

IUPAC4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc([C@@H](C)Nc2ccc(F)cc2OC)cc1
InChIInChI=1S/C16H19FN2O3S/c1-11(19-15-9-6-13(17)10-16(15)22-3)12-4-7-14(8-5-12)23(20,21)18-2/h4-11,18-19H,1-3H3/t11-/m1/s1
InChIKeyDQRLWCXIESRJGZ-LLVKDONJSA-N
MW338.40 g/mol
LogP2.92
Rot. Bonds6

About 4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide

4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide (PubChem CID 97337881) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide
PubChem CID97337881
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc([C@@H](C)Nc2ccc(F)cc2OC)cc1
InChIInChI=1S/C16H19FN2O3S/c1-11(19-15-9-6-13(17)10-16(15)22-3)12-4-7-14(8-5-12)23(20,21)18-2/h4-11,18-19H,1-3H3/t11-/m1/s1
InChIKeyDQRLWCXIESRJGZ-LLVKDONJSA-N
XLogP2.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide
CID 133283979
N-[1-(3-chlorophenyl)ethyl]-4-fluoro-2-methoxyaniline
CID 61221526
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-fluoro-2-methoxyaniline
CID 61221357
N-[4-[1-(4-fluorophenyl)ethylsulfamoyl]-2-methoxyphenyl]acetamide
CID 4877871
5-fluoro-2-[1-(4-fluoro-2-methoxyanilino)ethyl]phenol
CID 63069226
N-[1-(4-fluorophenyl)ethyl]-4,5-dimethoxy-2-methylaniline
CID 43225074
5-fluoro-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43104040
4-fluoro-2-methoxy-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 54968451
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 28958747
2-(4-fluoro-2-methoxyanilino)propanamide
CID 47165201
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(methylsulfamoyl)benzamide
CID 51537719
4-[1-(5-fluoro-2-methylanilino)ethyl]benzenesulfonamide
CID 43764060

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide (CID 97337881) is 4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc([C@@H](C)Nc2ccc(F)cc2OC)cc1.
What is the InChIKey of 4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide?
The InChIKey is DQRLWCXIESRJGZ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-11(19-15-9-6-13(17)10-16(15)22-3)12-4-7-14(8-5-12)23(20,21)18-2/h4-11,18-19H,1-3H3/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide?
4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide has a molecular weight of 338.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 97337881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).