4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide

C11H16BrNO4S — CID 60707811

IUPAC4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1ccc(Br)c(C)c1)OC
InChIInChI=1S/C11H16BrNO4S/c1-8-6-9(4-5-10(8)12)18(14,15)13-7-11(16-2)17-3/h4-6,11,13H,7H2,1-3H3
InChIKeyUAVXSCKBVJCNAK-UHFFFAOYSA-N
MW338.22 g/mol
LogP1.65
Rot. Bonds6

About 4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide

4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide (PubChem CID 60707811) has the molecular formula C11H16BrNO4S and a molecular weight of 338.22 g/mol. Its IUPAC name is 4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide
PubChem CID60707811
Molecular FormulaC11H16BrNO4S
Molecular Weight338.22 g/mol
Exact Mass337.00
IUPAC Name4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1ccc(Br)c(C)c1)OC
InChIInChI=1S/C11H16BrNO4S/c1-8-6-9(4-5-10(8)12)18(14,15)13-7-11(16-2)17-3/h4-6,11,13H,7H2,1-3H3
InChIKeyUAVXSCKBVJCNAK-UHFFFAOYSA-N
XLogP1.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2S)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 51681214
4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 113282590
4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide
CID 114264019
3,4-dichloro-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 3498417
4-bromo-3-methyl-N-propylbenzenesulfonamide
CID 2439945
4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606030
N-(2-amino-2-methylpropyl)-4-bromo-3-methylbenzenesulfonamide
CID 115303618
2-[(4-bromo-3-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 9189603
2-[(4-bromo-3-methylphenyl)sulfonylamino]-N-methylacetamide
CID 9302289
N-(2-methoxypropyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 102697438
2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid
CID 78907701
N-[(2R)-2-aminopropyl]-3-bromo-4-methylbenzenesulfonamide
CID 124628497

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide (CID 60707811) is 4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide is COC(CNS(=O)(=O)c1ccc(Br)c(C)c1)OC.
What is the InChIKey of 4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide?
The InChIKey is UAVXSCKBVJCNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO4S/c1-8-6-9(4-5-10(8)12)18(14,15)13-7-11(16-2)17-3/h4-6,11,13H,7H2,1-3H3.
What are the key properties of 4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide?
4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide has a molecular weight of 338.22 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 60707811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).