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

C21H19BrFNO3S — CID 46023287

IUPACN-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C21H19BrFNO3S/c1-15-6-11-20(13-21(15)23)28(25,26)24(18-9-7-17(22)8-10-18)14-16-4-3-5-19(12-16)27-2/h3-13H,14H2,1-2H3
InChIKeySKDSODSAYPNAAZ-UHFFFAOYSA-N
MW464.36 g/mol
LogP5.30
Rot. Bonds6

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

N-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 46023287) has the molecular formula C21H19BrFNO3S and a molecular weight of 464.36 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID46023287
Molecular FormulaC21H19BrFNO3S
Molecular Weight464.36 g/mol
Exact Mass463.03
IUPAC NameN-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C21H19BrFNO3S/c1-15-6-11-20(13-21(15)23)28(25,26)24(18-9-7-17(22)8-10-18)14-16-4-3-5-19(12-16)27-2/h3-13H,14H2,1-2H3
InChIKeySKDSODSAYPNAAZ-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

3-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46023300
N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46022176
N-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46022175
3-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46023299
N-(3-fluoro-4-methylphenyl)-N-[(3-fluorophenyl)methyl]-3-methoxybenzenesulfonamide
CID 46022930
N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 46023288
3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46023293
N-(3,4-dimethoxyphenyl)-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 42841941
N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022695
N-[(3-methoxyphenyl)methyl]-N-phenylbenzenesulfonamide
CID 57388637
N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022697
N-(3-fluoro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 46014788

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide (CID 46023287) is N-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide is COc1cccc(CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)c(F)c2)c1.
What is the InChIKey of N-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is SKDSODSAYPNAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFNO3S/c1-15-6-11-20(13-21(15)23)28(25,26)24(18-9-7-17(22)8-10-18)14-16-4-3-5-19(12-16)27-2/h3-13H,14H2,1-2H3.
What are the key properties of N-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
N-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-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)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 46023287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).