2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide

C12H16FNO3S — CID 115754678

IUPAC2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCO)S(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C12H16FNO3S/c1-3-6-14(7-8-15)18(16,17)12-9-10(2)4-5-11(12)13/h3-5,9,15H,1,6-8H2,2H3
InChIKeyLFLHTOIYCIUDPE-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.30
Rot. Bonds6

About 2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide

2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 115754678) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID115754678
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCO)S(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C12H16FNO3S/c1-3-6-14(7-8-15)18(16,17)12-9-10(2)4-5-11(12)13/h3-5,9,15H,1,6-8H2,2H3
InChIKeyLFLHTOIYCIUDPE-UHFFFAOYSA-N
XLogP1.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-fluoro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide
CID 115755454
N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide
CID 43577516
4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 115754668
5-amino-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 61140970
N-(2-hydroxyethyl)-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide
CID 115622116
N-(2-hydroxyethyl)-2,5-dimethoxy-N-prop-2-enylbenzenesulfonamide
CID 115754601
5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754627
2-bromo-N,N-bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 61217446
2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340564
N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 115279924
N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115622115
methyl 3-[2-hydroxyethyl(prop-2-enyl)sulfamoyl]thiophene-2-carboxylate
CID 115754700

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide (CID 115754678) is 2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(CCO)S(=O)(=O)c1cc(C)ccc1F.
What is the InChIKey of 2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is LFLHTOIYCIUDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-3-6-14(7-8-15)18(16,17)12-9-10(2)4-5-11(12)13/h3-5,9,15H,1,6-8H2,2H3.
What are the key properties of 2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide?
2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 273.33 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 115754678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).