N-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide

C16H16BrNO4S — CID 22499216

IUPACN-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide
SMILESCC(=O)c1cccc(NS(C)(=O)=O)c1OCc1cccc(Br)c1
InChIInChI=1S/C16H16BrNO4S/c1-11(19)14-7-4-8-15(18-23(2,20)21)16(14)22-10-12-5-3-6-13(17)9-12/h3-9,18H,10H2,1-2H3
InChIKeySXOHIQBVLAITEF-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.60
Rot. Bonds6

About N-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide

N-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide (PubChem CID 22499216) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is N-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide
PubChem CID22499216
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC NameN-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide
SMILESCC(=O)c1cccc(NS(C)(=O)=O)c1OCc1cccc(Br)c1
InChIInChI=1S/C16H16BrNO4S/c1-11(19)14-7-4-8-15(18-23(2,20)21)16(14)22-10-12-5-3-6-13(17)9-12/h3-9,18H,10H2,1-2H3
InChIKeySXOHIQBVLAITEF-UHFFFAOYSA-N
XLogP3.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3-bromophenyl)methylamino]phenyl]ethanone
CID 102579783
N-(3-ethyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 67638767
2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate
CID 24530365
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
CID 115962071
dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate
CID 66906596
N-(4-acetyl-2-phenoxy-5-phenylmethoxyphenyl)methanesulfonamide
CID 10549566
2-[(3-bromophenyl)methoxy]-N-methoxybenzamide
CID 33104537
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
2-[(3-bromophenyl)methoxy]-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 26196212
N-(2-bromo-3-propanoylphenyl)methanesulfonamide
CID 174353531
2-[(3-bromophenyl)methoxy]-N-(4-fluorophenyl)benzamide
CID 16547793
1-[3-amino-5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanone
CID 116541394

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide (CID 22499216) is N-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide is CC(=O)c1cccc(NS(C)(=O)=O)c1OCc1cccc(Br)c1.
What is the InChIKey of N-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide?
The InChIKey is SXOHIQBVLAITEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-11(19)14-7-4-8-15(18-23(2,20)21)16(14)22-10-12-5-3-6-13(17)9-12/h3-9,18H,10H2,1-2H3.
What are the key properties of N-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide?
N-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide has a molecular weight of 398.28 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 22499216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).