N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide

C21H19BrFNO3S — CID 46023288

IUPACN-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
SMILESCOc1cccc(CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(F)cc2C)c1
InChIInChI=1S/C21H19BrFNO3S/c1-15-12-18(23)8-11-21(15)28(25,26)24(19-9-6-17(22)7-10-19)14-16-4-3-5-20(13-16)27-2/h3-13H,14H2,1-2H3
InChIKeyYORMAHILDYPTMH-UHFFFAOYSA-N
MW464.36 g/mol
LogP5.30
Rot. Bonds6

About N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide

N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide (PubChem CID 46023288) has the molecular formula C21H19BrFNO3S and a molecular weight of 464.36 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
PubChem CID46023288
Molecular FormulaC21H19BrFNO3S
Molecular Weight464.36 g/mol
Exact Mass463.03
IUPAC NameN-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
SMILESCOc1cccc(CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(F)cc2C)c1
InChIInChI=1S/C21H19BrFNO3S/c1-15-12-18(23)8-11-21(15)28(25,26)24(19-9-6-17(22)7-10-19)14-16-4-3-5-20(13-16)27-2/h3-13H,14H2,1-2H3
InChIKeyYORMAHILDYPTMH-UHFFFAOYSA-N
XLogP5.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46022176
N-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46023287
N-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46022175
N-[(3-fluorophenyl)methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide
CID 46022927
N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
CID 42841963
N-benzyl-5-fluoro-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 46022824
N-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 46152667
3-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46023299
N-benzyl-2,4-difluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 32681303
3-chloro-N-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 46023259
3-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46023300
N-(3-fluoro-4-methylphenyl)-N-[(3-fluorophenyl)methyl]-3-methoxybenzenesulfonamide
CID 46022930

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide (CID 46023288) is N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide is COc1cccc(CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(F)cc2C)c1.
What is the InChIKey of N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is YORMAHILDYPTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFNO3S/c1-15-12-18(23)8-11-21(15)28(25,26)24(19-9-6-17(22)7-10-19)14-16-4-3-5-20(13-16)27-2/h3-13H,14H2,1-2H3.
What are the key properties of N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide?
N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 464.36 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 46023288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).