N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide

C14H14F2N2O2S — CID 43593641

IUPACN-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(F)cc(F)c1)c1cccc(N)c1
InChIInChI=1S/C14H14F2N2O2S/c1-9(10-3-2-4-13(17)5-10)18-21(19,20)14-7-11(15)6-12(16)8-14/h2-9,18H,17H2,1H3
InChIKeyJQZGTNQCGSGFAP-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.59
Rot. Bonds4

About N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide

N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide (PubChem CID 43593641) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide
PubChem CID43593641
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC NameN-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(F)cc(F)c1)c1cccc(N)c1
InChIInChI=1S/C14H14F2N2O2S/c1-9(10-3-2-4-13(17)5-10)18-21(19,20)14-7-11(15)6-12(16)8-14/h2-9,18H,17H2,1H3
InChIKeyJQZGTNQCGSGFAP-UHFFFAOYSA-N
XLogP2.59
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 51278324
N-[1-(3-aminophenyl)ethyl]-2,4-difluorobenzenesulfonamide
CID 43297963
N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide
CID 60822658
N-[1-(3-aminophenyl)ethyl]-3-chlorobenzenesulfonamide
CID 43297970
3-amino-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 30079896
N-[1-(4-aminophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 43297947
3-[1-[(4-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 51249256
1-amino-3-[1-(dimethylsulfamoylamino)ethyl]benzene
CID 43297979
4-amino-N-[1-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 61106355
N-[1-(3-aminophenyl)ethyl]-5-bromothiophene-2-sulfonamide
CID 43297962
4-amino-N-[1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 61126470
3-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,3-disulfonamide
CID 30286902

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide?
The IUPAC name of N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide (CID 43593641) is N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide is CC(NS(=O)(=O)c1cc(F)cc(F)c1)c1cccc(N)c1.
What is the InChIKey of N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide?
The InChIKey is JQZGTNQCGSGFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-9(10-3-2-4-13(17)5-10)18-21(19,20)14-7-11(15)6-12(16)8-14/h2-9,18H,17H2,1H3.
What are the key properties of N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide?
N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide has a molecular weight of 312.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide is sourced from PubChem (CID 43593641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).