5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide

C12H16BrNO4S — CID 78947897

IUPAC5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)N(C)C1CCOC1
InChIInChI=1S/C12H16BrNO4S/c1-14(10-5-6-18-8-10)19(15,16)12-7-9(13)3-4-11(12)17-2/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyKROIBFDEFPXNQS-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.87
Rot. Bonds4

About 5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide

5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 78947897) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID78947897
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)N(C)C1CCOC1
InChIInChI=1S/C12H16BrNO4S/c1-14(10-5-6-18-8-10)19(15,16)12-7-9(13)3-4-11(12)17-2/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyKROIBFDEFPXNQS-UHFFFAOYSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744947
4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99634312
5-bromo-N-(2-hydroxycyclohexyl)-2-methoxy-N-methylbenzenesulfonamide
CID 102635646
3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744468
2-amino-5-bromo-N-methyl-N-(oxolan-3-yl)pyridine-3-sulfonamide
CID 113278224
5-bromo-N-(cyclopentylmethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 47480367
5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745729
2-[(5-bromo-2-methoxyphenyl)sulfonyl-cyclopropylamino]acetic acid
CID 60827550
3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
CID 82733920
5-bromo-2-methoxy-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 9301327
2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62818536
5-bromo-N-cyclohexyl-2-ethoxy-N-methylbenzenesulfonamide
CID 2428075

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide (CID 78947897) is 5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)N(C)C1CCOC1.
What is the InChIKey of 5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is KROIBFDEFPXNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-14(10-5-6-18-8-10)19(15,16)12-7-9(13)3-4-11(12)17-2/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of 5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 350.23 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 78947897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).