2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide

C16H17BrFNO3S — CID 46567252

IUPAC2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc(C)cc2Br)cc1F
InChIInChI=1S/C16H17BrFNO3S/c1-10-4-7-16(13(17)8-10)23(20,21)19-11(2)12-5-6-15(22-3)14(18)9-12/h4-9,11,19H,1-3H3
InChIKeyJOGWCOMVBUAHNI-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.94
Rot. Bonds5

About 2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide

2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 46567252) has the molecular formula C16H17BrFNO3S and a molecular weight of 402.29 g/mol. Its IUPAC name is 2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
PubChem CID46567252
Molecular FormulaC16H17BrFNO3S
Molecular Weight402.29 g/mol
Exact Mass401.01
IUPAC Name2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc(C)cc2Br)cc1F
InChIInChI=1S/C16H17BrFNO3S/c1-10-4-7-16(13(17)8-10)23(20,21)19-11(2)12-5-6-15(22-3)14(18)9-12/h4-9,11,19H,1-3H3
InChIKeyJOGWCOMVBUAHNI-UHFFFAOYSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 18097044
2-bromo-N-[1-(4-bromophenyl)ethyl]-4-methylbenzenesulfonamide
CID 60732136
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]methanesulfonamide
CID 47013228
4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide
CID 46633618
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 18097055
N-[1-(4-bromophenyl)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 43874188
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 38255503
3,5-dichloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 26012217
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 46778206
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]ethanesulfonamide
CID 47371507
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide
CID 47084855
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 18097036

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide (CID 46567252) is 2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide is COc1ccc(C(C)NS(=O)(=O)c2ccc(C)cc2Br)cc1F.
What is the InChIKey of 2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is JOGWCOMVBUAHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO3S/c1-10-4-7-16(13(17)8-10)23(20,21)19-11(2)12-5-6-15(22-3)14(18)9-12/h4-9,11,19H,1-3H3.
What are the key properties of 2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 402.29 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 46567252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).