2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide

C12H15Br2NO3S — CID 103340007

IUPAC2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCOC)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H15Br2NO3S/c1-3-6-15(7-8-18-2)19(16,17)12-9-10(13)4-5-11(12)14/h3-5,9H,1,6-8H2,2H3
InChIKeyVWLFCHNHAPJNJD-UHFFFAOYSA-N
MW413.13 g/mol
LogP3.03
Rot. Bonds7

About 2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide

2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide (PubChem CID 103340007) has the molecular formula C12H15Br2NO3S and a molecular weight of 413.13 g/mol. Its IUPAC name is 2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
PubChem CID103340007
Molecular FormulaC12H15Br2NO3S
Molecular Weight413.13 g/mol
Exact Mass410.91
IUPAC Name2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCOC)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H15Br2NO3S/c1-3-6-15(7-8-18-2)19(16,17)12-9-10(13)4-5-11(12)14/h3-5,9H,1,6-8H2,2H3
InChIKeyVWLFCHNHAPJNJD-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 51888305
3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340012
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-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide
CID 103339915
3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid
CID 103338546
5-(aminomethyl)-2-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340767
2-amino-4-bromo-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61444697
2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340564
2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61126854
2,4-dibromo-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 47305772
4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 116528768

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide (CID 103340007) is 2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide is C=CCN(CCOC)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
The InChIKey is VWLFCHNHAPJNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3S/c1-3-6-15(7-8-18-2)19(16,17)12-9-10(13)4-5-11(12)14/h3-5,9H,1,6-8H2,2H3.
What are the key properties of 2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide has a molecular weight of 413.13 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 103340007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).