5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide

C12H16BrNO4S — CID 115754627

IUPAC5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCO)S(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H16BrNO4S/c1-3-6-14(7-8-15)19(16,17)12-9-10(13)4-5-11(12)18-2/h3-5,9,15H,1,6-8H2,2H3
InChIKeyHTTIECZRFSECGI-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.63
Rot. Bonds7

About 5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide

5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide (PubChem CID 115754627) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide
PubChem CID115754627
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCO)S(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H16BrNO4S/c1-3-6-14(7-8-15)19(16,17)12-9-10(13)4-5-11(12)18-2/h3-5,9,15H,1,6-8H2,2H3
InChIKeyHTTIECZRFSECGI-UHFFFAOYSA-N
XLogP1.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-2,5-dimethoxy-N-prop-2-enylbenzenesulfonamide
CID 115754601
5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 15590963
5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61059880
5-bromo-2-methoxy-N,N-dipropylbenzenesulfonamide
CID 7749525
3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754667
5-bromo-N-[2-(diethylamino)ethyl]-N-ethyl-2-methoxybenzenesulfonamide
CID 3751126
2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340007
5-bromo-N-cyclohexyl-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 23968657
5-(aminomethyl)-2-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340767
2,5-dibromo-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 51888305
N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115622115
5-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 27245863

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide (CID 115754627) is 5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide is C=CCN(CCO)S(=O)(=O)c1cc(Br)ccc1OC.
What is the InChIKey of 5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide?
The InChIKey is HTTIECZRFSECGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-3-6-14(7-8-15)19(16,17)12-9-10(13)4-5-11(12)18-2/h3-5,9,15H,1,6-8H2,2H3.
What are the key properties of 5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide?
5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide has a molecular weight of 350.23 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 115754627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).