2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide

C13H18BrNO3S — CID 97330561

IUPAC2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(Br)c(S(=O)(=O)N(C)C[C@H]2CCOC2)c1
InChIInChI=1S/C13H18BrNO3S/c1-10-3-4-12(14)13(7-10)19(16,17)15(2)8-11-5-6-18-9-11/h3-4,7,11H,5-6,8-9H2,1-2H3/t11-/m1/s1
InChIKeyXGHKAZJSKDYNAE-LLVKDONJSA-N
MW348.26 g/mol
LogP2.41
Rot. Bonds4

About 2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide

2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide (PubChem CID 97330561) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
PubChem CID97330561
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(Br)c(S(=O)(=O)N(C)C[C@H]2CCOC2)c1
InChIInChI=1S/C13H18BrNO3S/c1-10-3-4-12(14)13(7-10)19(16,17)15(2)8-11-5-6-18-9-11/h3-4,7,11H,5-6,8-9H2,1-2H3/t11-/m1/s1
InChIKeyXGHKAZJSKDYNAE-LLVKDONJSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide 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

2-bromo-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 91915497
2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63706922
5-fluoro-N,2-dimethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 110875822
2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47350790
2,5-difluoro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 102554956
2-ethyl-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 91915494
2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63707428
3-amino-N,2,5-trimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 79884606
5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid
CID 100688470
3-fluoro-N,4-dimethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 71977813
2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63725917
5-chloro-N-methyl-N-(oxolan-3-ylmethyl)-1-benzothiophene-3-sulfonamide
CID 71975871

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide (CID 97330561) is 2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide is Cc1ccc(Br)c(S(=O)(=O)N(C)C[C@H]2CCOC2)c1.
What is the InChIKey of 2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide?
The InChIKey is XGHKAZJSKDYNAE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10-3-4-12(14)13(7-10)19(16,17)15(2)8-11-5-6-18-9-11/h3-4,7,11H,5-6,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide?
2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 97330561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).