2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide

C13H18BrNO3S — CID 47359014

IUPAC2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCCO1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C13H18BrNO3S/c1-15(10-11-6-4-5-9-18-11)19(16,17)13-8-3-2-7-12(13)14/h2-3,7-8,11H,4-6,9-10H2,1H3
InChIKeyNFEVCHWQAFPUDO-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.64
Rot. Bonds4

About 2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide

2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide (PubChem CID 47359014) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
PubChem CID47359014
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCCO1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C13H18BrNO3S/c1-15(10-11-6-4-5-9-18-11)19(16,17)13-8-3-2-7-12(13)14/h2-3,7-8,11H,4-6,9-10H2,1H3
InChIKeyNFEVCHWQAFPUDO-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide (CID 47359014) is 2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide is CN(CC1CCCCO1)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The InChIKey is NFEVCHWQAFPUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-15(10-11-6-4-5-9-18-11)19(16,17)13-8-3-2-7-12(13)14/h2-3,7-8,11H,4-6,9-10H2,1H3.
What are the key properties of 2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 47359014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).