3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide

C13H18BrNO4S — CID 115698727

IUPAC3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
SMILESC=C(C)COCCNS(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H18BrNO4S/c1-10(2)9-19-7-6-15-20(16,17)11-4-5-13(18-3)12(14)8-11/h4-5,8,15H,1,6-7,9H2,2-3H3
InChIKeyXRNKODZHNBWQRV-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.33
Rot. Bonds8

About 3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide

3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide (PubChem CID 115698727) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
PubChem CID115698727
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
SMILESC=C(C)COCCNS(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H18BrNO4S/c1-10(2)9-19-7-6-15-20(16,17)11-4-5-13(18-3)12(14)8-11/h4-5,8,15H,1,6-7,9H2,2-3H3
InChIKeyXRNKODZHNBWQRV-UHFFFAOYSA-N
XLogP2.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464967
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
N-[2-[(3-bromo-4-methoxyphenyl)sulfonylamino]ethyl]acetamide
CID 31391788
3,4-dichloro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698683
4-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698761
3-bromo-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 103918422
2-[2-[(4-methoxy-3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456556
N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115698833
2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698735
3-bromo-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 2263565
3-bromo-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 1120509
1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
CID 115894034

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide (CID 115698727) is 3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide is C=C(C)COCCNS(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
The InChIKey is XRNKODZHNBWQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-10(2)9-19-7-6-15-20(16,17)11-4-5-13(18-3)12(14)8-11/h4-5,8,15H,1,6-7,9H2,2-3H3.
What are the key properties of 3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide?
3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide has a molecular weight of 364.26 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 115698727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).