N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide

C18H20FNO3S — CID 70422383

IUPACN-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide
SMILESCCCC(=O)c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FNO3S/c1-2-3-18(21)15-6-4-14(5-7-15)12-13-20-24(22,23)17-10-8-16(19)9-11-17/h4-11,20H,2-3,12-13H2,1H3
InChIKeyVKFGJXVMBQENLP-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.33
Rot. Bonds8

About N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide

N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide (PubChem CID 70422383) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide
PubChem CID70422383
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC NameN-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide
SMILESCCCC(=O)c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FNO3S/c1-2-3-18(21)15-6-4-14(5-7-15)12-13-20-24(22,23)17-10-8-16(19)9-11-17/h4-11,20H,2-3,12-13H2,1H3
InChIKeyVKFGJXVMBQENLP-UHFFFAOYSA-N
XLogP3.33
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 7510309
N-(4-butanoylphenyl)-4-fluorobenzenesulfonamide
CID 5016299
4-[2-(4-fluorophenyl)ethylsulfamoyl]-N-propan-2-ylbenzamide
CID 109058149
4-butanoyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 82164625
4-[2-(4-fluorophenyl)ethylsulfamoyl]-N-phenylbenzamide
CID 109061048
4-bromo-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 1320970
4-[2-(4-fluorophenyl)ethylsulfamoyl]-N-prop-2-enylbenzamide
CID 109058444
2-[(4-butanoylphenyl)sulfonylamino]acetic acid
CID 82164610
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(propylsulfamoyl)phenyl]propanamide
CID 30402368
4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide
CID 82164615
3-[(4-acetamidophenyl)sulfonylamino]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 2451587
N-[2-(4-fluorophenyl)ethyl]-N-[2-[(4-fluorophenyl)sulfonylamino]ethyl]acetamide
CID 113055789

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide (CID 70422383) is N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide is CCCC(=O)c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is VKFGJXVMBQENLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-2-3-18(21)15-6-4-14(5-7-15)12-13-20-24(22,23)17-10-8-16(19)9-11-17/h4-11,20H,2-3,12-13H2,1H3.
What are the key properties of N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide?
N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 349.43 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 70422383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).