4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide

C11H13BrFNO2S — CID 116528768

IUPAC4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H13BrFNO2S/c1-3-7-14(4-2)17(15,16)11-6-5-9(12)8-10(11)13/h3,5-6,8H,1,4,7H2,2H3
InChIKeyLSXSFKMGEQEMAS-UHFFFAOYSA-N
MW322.20 g/mol
LogP2.78
Rot. Bonds5

About 4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide

4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide (PubChem CID 116528768) has the molecular formula C11H13BrFNO2S and a molecular weight of 322.20 g/mol. Its IUPAC name is 4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
PubChem CID116528768
Molecular FormulaC11H13BrFNO2S
Molecular Weight322.20 g/mol
Exact Mass320.98
IUPAC Name4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H13BrFNO2S/c1-3-7-14(4-2)17(15,16)11-6-5-9(12)8-10(11)13/h3,5-6,8H,1,4,7H2,2H3
InChIKeyLSXSFKMGEQEMAS-UHFFFAOYSA-N
XLogP2.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 115279924
5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 78983210
2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetamide
CID 103103881
4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102995921
4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494
4-bromo-N-ethyl-2-fluoro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 116528266
5-bromo-N,N-diethyl-2-fluorobenzenesulfonamide
CID 110760985
4-bromo-N-cyclopentyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 116528239
2,5-dibromo-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 51888305
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
CID 103190530
4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide
CID 97455770
5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 116529864

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide (CID 116528768) is 4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide is C=CCN(CC)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is LSXSFKMGEQEMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2S/c1-3-7-14(4-2)17(15,16)11-6-5-9(12)8-10(11)13/h3,5-6,8H,1,4,7H2,2H3.
What are the key properties of 4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide?
4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 322.20 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 116528768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).