3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide

C11H16BrNO4S — CID 81488279

IUPAC3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cc(CO)cc(Br)c1C
InChIInChI=1S/C11H16BrNO4S/c1-8-10(12)5-9(7-14)6-11(8)18(15,16)13-3-4-17-2/h5-6,13-14H,3-4,7H2,1-2H3
InChIKeyOLVXKKXKTVSJEP-UHFFFAOYSA-N
MW338.22 g/mol
LogP1.17
Rot. Bonds6

About 3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide

3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide (PubChem CID 81488279) has the molecular formula C11H16BrNO4S and a molecular weight of 338.22 g/mol. Its IUPAC name is 3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
PubChem CID81488279
Molecular FormulaC11H16BrNO4S
Molecular Weight338.22 g/mol
Exact Mass337.00
IUPAC Name3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cc(CO)cc(Br)c1C
InChIInChI=1S/C11H16BrNO4S/c1-8-10(12)5-9(7-14)6-11(8)18(15,16)13-3-4-17-2/h5-6,13-14H,3-4,7H2,1-2H3
InChIKeyOLVXKKXKTVSJEP-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701305
3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488124
5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 106017604
3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
CID 81479670
3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 81480783
3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 81480450
3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106002402
2-bromo-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 47204744
5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059205
2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide
CID 106002047
4-methoxy-N-(2-methoxyethyl)-2,5-dimethylbenzenesulfonamide
CID 15943934
3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701357

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide (CID 81488279) is 3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide is COCCNS(=O)(=O)c1cc(CO)cc(Br)c1C.
What is the InChIKey of 3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide?
The InChIKey is OLVXKKXKTVSJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO4S/c1-8-10(12)5-9(7-14)6-11(8)18(15,16)13-3-4-17-2/h5-6,13-14H,3-4,7H2,1-2H3.
What are the key properties of 3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide?
3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide has a molecular weight of 338.22 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 81488279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).