4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide

C12H16BrNO3S — CID 78947881

IUPAC4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C2CCOC2)ccc1Br
InChIInChI=1S/C12H16BrNO3S/c1-9-7-11(3-4-12(9)13)18(15,16)14(2)10-5-6-17-8-10/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyALDGRSIGMPYSKL-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.17
Rot. Bonds3

About 4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide

4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 78947881) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID78947881
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C2CCOC2)ccc1Br
InChIInChI=1S/C12H16BrNO3S/c1-9-7-11(3-4-12(9)13)18(15,16)14(2)10-5-6-17-8-10/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyALDGRSIGMPYSKL-UHFFFAOYSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 60822991
4-bromo-N-cyclohexyl-N,3-dimethylbenzenesulfonamide
CID 42997513
4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82729748
4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99634312
3-amino-N,4,5-trimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82740817
4-amino-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82741535
3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide
CID 82854734
2-amino-N-methyl-N-(oxolan-3-yl)pyridine-4-sulfonamide
CID 82743975
4-(hydroxymethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745836
4-(1-hydroxyethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82748017
N-methyl-N-(oxolan-3-yl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 82742932
4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid
CID 138001320

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide (CID 78947881) is 4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C2CCOC2)ccc1Br.
What is the InChIKey of 4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is ALDGRSIGMPYSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-9-7-11(3-4-12(9)13)18(15,16)14(2)10-5-6-17-8-10/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of 4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide?
4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 334.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 78947881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).