5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

C13H18BrNO4S — CID 2980271

IUPAC5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C13H18BrNO4S/c1-9-6-12(18-2)13(7-11(9)14)20(16,17)15-8-10-4-3-5-19-10/h6-7,10,15H,3-5,8H2,1-2H3
InChIKeyAYYBKUSMTZRNAT-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.22
Rot. Bonds5

About 5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 2980271) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID2980271
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C13H18BrNO4S/c1-9-6-12(18-2)13(7-11(9)14)20(16,17)15-8-10-4-3-5-19-10/h6-7,10,15H,3-5,8H2,1-2H3
InChIKeyAYYBKUSMTZRNAT-UHFFFAOYSA-N
XLogP2.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 2980271) is 5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is COc1cc(C)c(Br)cc1S(=O)(=O)NCC1CCCO1.
What is the InChIKey of 5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is AYYBKUSMTZRNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-9-6-12(18-2)13(7-11(9)14)20(16,17)15-8-10-4-3-5-19-10/h6-7,10,15H,3-5,8H2,1-2H3.
What are the key properties of 5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 364.26 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 2980271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).