N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide

C16H17BrFNO3S — CID 125498806

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
SMILESCOc1ccc(CN(Cc2cc(F)cc(Br)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C16H17BrFNO3S/c1-22-16-5-3-12(4-6-16)10-19(23(2,20)21)11-13-7-14(17)9-15(18)8-13/h3-9H,10-11H2,1-2H3
InChIKeyFAULEUJGSCOVEJ-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.56
Rot. Bonds6

About N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide

N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide (PubChem CID 125498806) has the molecular formula C16H17BrFNO3S and a molecular weight of 402.29 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
PubChem CID125498806
Molecular FormulaC16H17BrFNO3S
Molecular Weight402.29 g/mol
Exact Mass401.01
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
SMILESCOc1ccc(CN(Cc2cc(F)cc(Br)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C16H17BrFNO3S/c1-22-16-5-3-12(4-6-16)10-19(23(2,20)21)11-13-7-14(17)9-15(18)8-13/h3-9H,10-11H2,1-2H3
InChIKeyFAULEUJGSCOVEJ-UHFFFAOYSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
CID 115786586
2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113150992
1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine
CID 162132009
1-(3-bromo-5-fluorophenyl)-2-(4-methoxyphenyl)propan-2-amine
CID 79702014
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
1-bromo-N-ethyl-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 83084527
5-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methylpyridine-2-sulfonamide
CID 178149371
N-tert-butyl-2-[(4-methoxyphenyl)methyl-methylsulfonylamino]acetamide
CID 113151280
N-benzyl-N-[(4-phenoxyphenyl)methyl]methanesulfonamide
CID 57267401
2-(3-bromo-5-fluorophenyl)-1-(2-bromo-5-methoxyphenyl)ethanone
CID 105118266
1-(3-bromo-5-fluorophenyl)-2-(4-methoxyphenyl)ethanamine
CID 61079421

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide (CID 125498806) is N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide is COc1ccc(CN(Cc2cc(F)cc(Br)c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The InChIKey is FAULEUJGSCOVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO3S/c1-22-16-5-3-12(4-6-16)10-19(23(2,20)21)11-13-7-14(17)9-15(18)8-13/h3-9H,10-11H2,1-2H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide has a molecular weight of 402.29 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 125498806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).