N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide

C14H14F2N2O2S — CID 43167031

IUPACN-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide
SMILESCC(N)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C14H14F2N2O2S/c1-9(17)10-3-2-4-11(7-10)18-21(19,20)12-5-6-13(15)14(16)8-12/h2-9,18H,17H2,1H3
InChIKeyJKDOPTWPWIVIOD-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.79
Rot. Bonds4

About N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide

N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide (PubChem CID 43167031) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide
PubChem CID43167031
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC NameN-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide
SMILESCC(N)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C14H14F2N2O2S/c1-9(17)10-3-2-4-11(7-10)18-21(19,20)12-5-6-13(15)14(16)8-12/h2-9,18H,17H2,1H3
InChIKeyJKDOPTWPWIVIOD-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-aminoethyl)-N-(4-bromo-3-fluorophenyl)benzenesulfonamide
CID 65437568
N-(3-aminophenyl)-3,4-difluorobenzenesulfonamide
CID 43167024
N-(3,4-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 7788321
N-[3-(1-aminoethyl)phenyl]methanesulfonamide;hydrochloride
CID 42941938
4-fluoro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 26968411
3-(1-aminoethyl)-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 43104208
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
N-(2,6-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 8500850
N-(3,4-difluorophenyl)-4-propan-2-ylbenzenesulfonamide
CID 4797328
N-(3-chloro-4-fluorophenyl)-3,4-difluorobenzenesulfonamide
CID 8501061
3,4-difluoro-N-[4-(methylamino)phenyl]benzenesulfonamide
CID 43403537
1-(1-aminoethyl)-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54947673

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide (CID 43167031) is N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide is CC(N)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is JKDOPTWPWIVIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-9(17)10-3-2-4-11(7-10)18-21(19,20)12-5-6-13(15)14(16)8-12/h2-9,18H,17H2,1H3.
What are the key properties of N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide?
N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 312.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 43167031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).