4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide

C13H18BrNO3S — CID 114264019

IUPAC4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide
SMILESC=CCOC(C)CNS(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H18BrNO3S/c1-4-7-18-11(3)9-15-19(16,17)12-5-6-13(14)10(2)8-12/h4-6,8,11,15H,1,7,9H2,2-3H3
InChIKeyWQTBYPYXMTUGBC-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.63
Rot. Bonds7

About 4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide

4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide (PubChem CID 114264019) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide
PubChem CID114264019
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide
SMILESC=CCOC(C)CNS(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H18BrNO3S/c1-4-7-18-11(3)9-15-19(16,17)12-5-6-13(14)10(2)8-12/h4-6,8,11,15H,1,7,9H2,2-3H3
InChIKeyWQTBYPYXMTUGBC-UHFFFAOYSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2S)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 51681214
4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide
CID 60707811
4-bromo-3-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 113282590
4-bromo-3-methyl-N-propylbenzenesulfonamide
CID 2439945
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
N-(2-amino-2-methylpropyl)-4-bromo-3-methylbenzenesulfonamide
CID 115303618
N-[(2R)-2-aminopropyl]-3-bromo-4-methylbenzenesulfonamide
CID 124628497
4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540369
4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606030
2,5-dibromo-N-(2-ethoxypropyl)-4-methylbenzenesulfonamide
CID 113258209

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide (CID 114264019) is 4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide is C=CCOC(C)CNS(=O)(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide?
The InChIKey is WQTBYPYXMTUGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-4-7-18-11(3)9-15-19(16,17)12-5-6-13(14)10(2)8-12/h4-6,8,11,15H,1,7,9H2,2-3H3.
What are the key properties of 4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide?
4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-(2-prop-2-enoxypropyl)benzenesulfonamide is sourced from PubChem (CID 114264019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).