3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide

C13H18BrNO4S — CID 103340012

IUPAC3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCOC)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H18BrNO4S/c1-4-7-15(8-9-18-2)20(16,17)11-5-6-13(19-3)12(14)10-11/h4-6,10H,1,7-9H2,2-3H3
InChIKeyIWQSTHIUTSQKAQ-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.28
Rot. Bonds8

About 3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide

3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide (PubChem CID 103340012) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
PubChem CID103340012
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCOC)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H18BrNO4S/c1-4-7-15(8-9-18-2)20(16,17)11-5-6-13(19-3)12(14)10-11/h4-6,10H,1,7-9H2,2-3H3
InChIKeyIWQSTHIUTSQKAQ-UHFFFAOYSA-N
XLogP2.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340007
3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide
CID 103339915
5-(aminomethyl)-2-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340767
3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 107090912
3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754667
3-bromo-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 2263565
N-(2-methoxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide
CID 103340514
5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754627
3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 61217996
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356384
3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 115328826
3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61059985

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide (CID 103340012) is 3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide is C=CCN(CCOC)S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
The InChIKey is IWQSTHIUTSQKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-4-7-15(8-9-18-2)20(16,17)11-5-6-13(19-3)12(14)10-11/h4-6,10H,1,7-9H2,2-3H3.
What are the key properties of 3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide has a molecular weight of 364.26 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 103340012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).