5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide

C11H16BrNO3S — CID 102697631

IUPAC5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
SMILESCOC(C)CNS(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C11H16BrNO3S/c1-8-4-5-10(12)6-11(8)17(14,15)13-7-9(2)16-3/h4-6,9,13H,7H2,1-3H3
InChIKeyXDFWHWLTQFCDNJ-UHFFFAOYSA-N
MW322.22 g/mol
LogP2.07
Rot. Bonds5

About 5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide

5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide (PubChem CID 102697631) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
PubChem CID102697631
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
SMILESCOC(C)CNS(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C11H16BrNO3S/c1-8-4-5-10(12)6-11(8)17(14,15)13-7-9(2)16-3/h4-6,9,13H,7H2,1-3H3
InChIKeyXDFWHWLTQFCDNJ-UHFFFAOYSA-N
XLogP2.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 8777819
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 83029794
5-bromo-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83147355
5-bromo-2-methyl-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824478
5-bromo-N-(2-cyclopropylpropyl)-2-methylbenzenesulfonamide
CID 113226818
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2-methylbenzenesulfonamide;hydrochloride
CID 120665143
2-bromo-N-(2-methoxypropyl)-4-methylbenzenesulfonamide
CID 102697677
5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 33143864
5-bromo-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 8777711
3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81066818
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62658357
N-(2-amino-2-methylpropyl)-5-bromo-2-methylbenzenesulfonamide
CID 115303519

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide (CID 102697631) is 5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide is COC(C)CNS(=O)(=O)c1cc(Br)ccc1C.
What is the InChIKey of 5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide?
The InChIKey is XDFWHWLTQFCDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-8-4-5-10(12)6-11(8)17(14,15)13-7-9(2)16-3/h4-6,9,13H,7H2,1-3H3.
What are the key properties of 5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide?
5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide has a molecular weight of 322.22 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 102697631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).