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

C13H19BrN2O3S — CID 82746071

IUPAC2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)N(C)C2CCOC2)c1
InChIInChI=1S/C13H19BrN2O3S/c1-15-8-10-3-4-12(14)13(7-10)20(17,18)16(2)11-5-6-19-9-11/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKeyOPTQEHKTHRMUME-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.58
Rot. Bonds5

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

2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 82746071) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID82746071
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)N(C)C2CCOC2)c1
InChIInChI=1S/C13H19BrN2O3S/c1-15-8-10-3-4-12(14)13(7-10)20(17,18)16(2)11-5-6-19-9-11/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKeyOPTQEHKTHRMUME-UHFFFAOYSA-N
XLogP1.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
CID 82748707
N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)pyridine-2-sulfonamide
CID 82745069
N,2-dimethyl-5-(methylaminomethyl)-N-(oxolan-3-yl)thiophene-3-sulfonamide
CID 82746069
5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744473
3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
CID 82733920
4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 78947881
4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99634312
5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744947
3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
CID 82733595
5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 78947897
2-amino-5-bromo-N-methyl-N-(oxolan-3-yl)pyridine-3-sulfonamide
CID 113278224
N-methyl-N-(oxolan-3-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 82729653

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide (CID 82746071) is 2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide is CNCc1ccc(Br)c(S(=O)(=O)N(C)C2CCOC2)c1.
What is the InChIKey of 2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is OPTQEHKTHRMUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-15-8-10-3-4-12(14)13(7-10)20(17,18)16(2)11-5-6-19-9-11/h3-4,7,11,15H,5-6,8-9H2,1-2H3.
What are the key properties of 2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide?
2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 363.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 82746071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).