N-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide

C21H19BrFNO4S — CID 46021891

IUPACN-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide
SMILESCOc1cc(CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(F)cc2)cc(OC)c1
InChIInChI=1S/C21H19BrFNO4S/c1-27-19-10-15(11-20(13-19)28-2)14-24(18-5-3-4-16(22)12-18)29(25,26)21-8-6-17(23)7-9-21/h3-13H,14H2,1-2H3
InChIKeyUOOSYQFDQAIRGJ-UHFFFAOYSA-N
MW480.36 g/mol
LogP5.00
Rot. Bonds7

About N-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide

N-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 46021891) has the molecular formula C21H19BrFNO4S and a molecular weight of 480.36 g/mol. Its IUPAC name is N-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide
PubChem CID46021891
Molecular FormulaC21H19BrFNO4S
Molecular Weight480.36 g/mol
Exact Mass479.02
IUPAC NameN-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide
SMILESCOc1cc(CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(F)cc2)cc(OC)c1
InChIInChI=1S/C21H19BrFNO4S/c1-27-19-10-15(11-20(13-19)28-2)14-24(18-5-3-4-16(22)12-18)29(25,26)21-8-6-17(23)7-9-21/h3-13H,14H2,1-2H3
InChIKeyUOOSYQFDQAIRGJ-UHFFFAOYSA-N
XLogP5.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethoxyphenyl)methyl]-4-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 46021868
N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46022176
4-fluoro-N-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 42841605
N-[(3,5-dimethoxyphenyl)methyl]-3-fluoro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46022969
N-(3-bromophenyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 100502316
N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 46021875
N-(3-bromophenyl)-3-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 46023029
methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50890869
N-[(4-fluorophenyl)methyl]-3-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 42841956
N-[(3-fluorophenyl)methyl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 46022383
N-benzyl-4-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 46021763
N-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46022175

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide (CID 46021891) is N-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide is COc1cc(CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(F)cc2)cc(OC)c1.
What is the InChIKey of N-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is UOOSYQFDQAIRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFNO4S/c1-27-19-10-15(11-20(13-19)28-2)14-24(18-5-3-4-16(22)12-18)29(25,26)21-8-6-17(23)7-9-21/h3-13H,14H2,1-2H3.
What are the key properties of N-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide?
N-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 480.36 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 46021891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).