N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide

C13H17F2NO4S — CID 103206500

IUPACN-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)CCOCC(F)F)cc1
InChIInChI=1S/C13H17F2NO4S/c1-2-21(18,19)16-11-5-3-10(4-6-11)12(17)7-8-20-9-13(14)15/h3-6,13,16H,2,7-9H2,1H3
InChIKeyNREAVRDTCIDJDX-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.30
Rot. Bonds9

About N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide

N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide (PubChem CID 103206500) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide
PubChem CID103206500
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC NameN-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)CCOCC(F)F)cc1
InChIInChI=1S/C13H17F2NO4S/c1-2-21(18,19)16-11-5-3-10(4-6-11)12(17)7-8-20-9-13(14)15/h3-6,13,16H,2,7-9H2,1H3
InChIKeyNREAVRDTCIDJDX-UHFFFAOYSA-N
XLogP2.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-difluoroethoxy)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 103206458
1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147081
N-(4-acetylphenyl)ethanesulfonamide
CID 1219330
3-(2,2-difluoroethoxy)-1-(3-ethylphenyl)propan-1-one
CID 103147217
N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide
CID 63834820
4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205766
N-[4-(2-ethylbutanoyl)phenyl]ethanesulfonamide
CID 43161166
N-[4-(3-chloropropanoyl)phenyl]propane-1-sulfonamide
CID 113436723
1-(4-amino-3-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103213046
3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one
CID 103147225
1-(4-fluorophenyl)-3-(2-methylpropoxy)propan-1-one
CID 43793380
3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 103147239

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide (CID 103206500) is N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C(=O)CCOCC(F)F)cc1.
What is the InChIKey of N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide?
The InChIKey is NREAVRDTCIDJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-2-21(18,19)16-11-5-3-10(4-6-11)12(17)7-8-20-9-13(14)15/h3-6,13,16H,2,7-9H2,1H3.
What are the key properties of N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide?
N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide has a molecular weight of 321.35 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 103206500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).