N-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide

C20H26FNO4S — CID 3862864

IUPACN-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide
SMILESCCOC(CN(CCc1ccccc1)S(=O)(=O)c1cccc(F)c1)OCC
InChIInChI=1S/C20H26FNO4S/c1-3-25-20(26-4-2)16-22(14-13-17-9-6-5-7-10-17)27(23,24)19-12-8-11-18(21)15-19/h5-12,15,20H,3-4,13-14,16H2,1-2H3
InChIKeyBSAGUKUKNIBQFN-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.46
Rot. Bonds11

About N-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide

N-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 3862864) has the molecular formula C20H26FNO4S and a molecular weight of 395.50 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide
PubChem CID3862864
Molecular FormulaC20H26FNO4S
Molecular Weight395.50 g/mol
Exact Mass395.16
IUPAC NameN-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide
SMILESCCOC(CN(CCc1ccccc1)S(=O)(=O)c1cccc(F)c1)OCC
InChIInChI=1S/C20H26FNO4S/c1-3-25-20(26-4-2)16-22(14-13-17-9-6-5-7-10-17)27(23,24)19-12-8-11-18(21)15-19/h5-12,15,20H,3-4,13-14,16H2,1-2H3
InChIKeyBSAGUKUKNIBQFN-UHFFFAOYSA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 175361860
3-fluoro-N-phenyl-N-propylbenzenesulfonamide
CID 142103274
3-fluoro-N-(2-hydroxyethyl)-N-propylbenzenesulfonamide
CID 3835270
1-(3,3-diethoxypropyl)-3-fluorobenzene
CID 146004750
N-benzyl-3-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 46022849
N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide
CID 63396722
3-(benzenesulfonyl)-N-ethyl-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 174546129
3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 76917370
N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide
CID 55559480
3-fluoro-N-[(2R)-4-phenylbutan-2-yl]benzenesulfonamide
CID 40654245
3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 131936762
ethyl 3-fluorobenzenesulfonate
CID 15066297

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of N-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide (CID 3862864) is N-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide is CCOC(CN(CCc1ccccc1)S(=O)(=O)c1cccc(F)c1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is BSAGUKUKNIBQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO4S/c1-3-25-20(26-4-2)16-22(14-13-17-9-6-5-7-10-17)27(23,24)19-12-8-11-18(21)15-19/h5-12,15,20H,3-4,13-14,16H2,1-2H3.
What are the key properties of N-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide?
N-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 395.50 g/mol, XLogP of 3.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-3-fluoro-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 3862864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).