3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide

C13H18BrNO3S — CID 128776482

IUPAC3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide
SMILESCC[C@@H]1OCC[C@H]1NS(=O)(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H18BrNO3S/c1-3-13-12(4-5-18-13)15-19(16,17)11-7-9(2)6-10(14)8-11/h6-8,12-13,15H,3-5H2,1-2H3/t12-,13+/m1/s1
InChIKeyVEVQINHWQZCFMQ-OLZOCXBDSA-N
MW348.26 g/mol
LogP2.60
Rot. Bonds4

About 3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide

3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide (PubChem CID 128776482) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide
PubChem CID128776482
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide
SMILESCC[C@@H]1OCC[C@H]1NS(=O)(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H18BrNO3S/c1-3-13-12(4-5-18-13)15-19(16,17)11-7-9(2)6-10(14)8-11/h6-8,12-13,15H,3-5H2,1-2H3/t12-,13+/m1/s1
InChIKeyVEVQINHWQZCFMQ-OLZOCXBDSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-cyclopropyl-5-methylbenzenesulfonamide
CID 82184304
3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide
CID 99788629
3,5-dimethyl-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79111370
1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 120710109
3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 120707868
N-(1-aminohexan-2-yl)-3-bromo-5-methylbenzenesulfonamide;hydrochloride
CID 120712533
3-bromo-5-methyl-N-[(2R,3R)-2-methyloxolan-3-yl]benzamide
CID 99606496
N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride
CID 120713137
3,5-dimethyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 114695181
1-(5-bromo-2-methyl-3-pyridinyl)-3-[(2R,3S)-2-ethyloxolan-3-yl]urea
CID 164631272
2-[(3,5-dimethylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 64817207
2,4-dibromo-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82736291

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide (CID 128776482) is 3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide is CC[C@@H]1OCC[C@H]1NS(=O)(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of 3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide?
The InChIKey is VEVQINHWQZCFMQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-3-13-12(4-5-18-13)15-19(16,17)11-7-9(2)6-10(14)8-11/h6-8,12-13,15H,3-5H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide?
3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2S,3R)-2-ethyloxolan-3-yl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 128776482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).