2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide

C11H12BrNO4S — CID 9188259

IUPAC2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C11H12BrNO4S/c1-4-5-13-18(14,15)11-7-10(17-3)9(16-2)6-8(11)12/h1,6-7,13H,5H2,2-3H3
InChIKeyDENNIUAKGQVGDF-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.38
Rot. Bonds5

About 2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide

2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide (PubChem CID 9188259) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide
PubChem CID9188259
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C11H12BrNO4S/c1-4-5-13-18(14,15)11-7-10(17-3)9(16-2)6-8(11)12/h1,6-7,13H,5H2,2-3H3
InChIKeyDENNIUAKGQVGDF-UHFFFAOYSA-N
XLogP1.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide (CID 9188259) is 2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is DENNIUAKGQVGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c1-4-5-13-18(14,15)11-7-10(17-3)9(16-2)6-8(11)12/h1,6-7,13H,5H2,2-3H3.
What are the key properties of 2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide?
2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 334.19 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 9188259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).