4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide

C12H16BrNO3S — CID 86816025

IUPAC4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCO)S(=O)(=O)c1ccc(Br)cc1C
InChIInChI=1S/C12H16BrNO3S/c1-3-6-14(7-8-15)18(16,17)12-5-4-11(13)9-10(12)2/h3-5,9,15H,1,6-8H2,2H3
InChIKeyYVCVWPFRGIORLR-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.93
Rot. Bonds6

About 4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide

4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 86816025) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID86816025
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCO)S(=O)(=O)c1ccc(Br)cc1C
InChIInChI=1S/C12H16BrNO3S/c1-3-6-14(7-8-15)18(16,17)12-5-4-11(13)9-10(12)2/h3-5,9,15H,1,6-8H2,2H3
InChIKeyYVCVWPFRGIORLR-UHFFFAOYSA-N
XLogP1.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide (CID 86816025) is 4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(CCO)S(=O)(=O)c1ccc(Br)cc1C.
What is the InChIKey of 4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is YVCVWPFRGIORLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-3-6-14(7-8-15)18(16,17)12-5-4-11(13)9-10(12)2/h3-5,9,15H,1,6-8H2,2H3.
What are the key properties of 4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide?
4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 334.24 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 86816025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).