N-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide

C13H18BrNO3S — CID 112746951

IUPACN-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide
SMILESCOc1ccc(Br)cc1NS(=O)(=O)CCC1CCC1
InChIInChI=1S/C13H18BrNO3S/c1-18-13-6-5-11(14)9-12(13)15-19(16,17)8-7-10-3-2-4-10/h5-6,9-10,15H,2-4,7-8H2,1H3
InChIKeyIEZMSHDOZMXXIY-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.39
Rot. Bonds6

About N-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide

N-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide (PubChem CID 112746951) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide
PubChem CID112746951
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide
SMILESCOc1ccc(Br)cc1NS(=O)(=O)CCC1CCC1
InChIInChI=1S/C13H18BrNO3S/c1-18-13-6-5-11(14)9-12(13)15-19(16,17)8-7-10-3-2-4-10/h5-6,9-10,15H,2-4,7-8H2,1H3
InChIKeyIEZMSHDOZMXXIY-UHFFFAOYSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 60640726
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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide?
The IUPAC name of N-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide (CID 112746951) is N-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide.
What is the SMILES notation for N-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide?
The canonical SMILES for N-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide is COc1ccc(Br)cc1NS(=O)(=O)CCC1CCC1.
What is the InChIKey of N-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide?
The InChIKey is IEZMSHDOZMXXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-18-13-6-5-11(14)9-12(13)15-19(16,17)8-7-10-3-2-4-10/h5-6,9-10,15H,2-4,7-8H2,1H3.
What are the key properties of N-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide?
N-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methoxyphenyl)-2-cyclobutylethanesulfonamide is sourced from PubChem (CID 112746951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).