3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide

C16H18F2N2O2S — CID 56824147

IUPAC3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C(C)NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C16H18F2N2O2S/c1-11(20-10-12-6-7-15(17)16(18)8-12)13-4-3-5-14(9-13)23(21,22)19-2/h3-9,11,19-20H,10H2,1-2H3
InChIKeyRFNQBBPQKCXQGT-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.72
Rot. Bonds6

About 3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide

3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide (PubChem CID 56824147) has the molecular formula C16H18F2N2O2S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
PubChem CID56824147
Molecular FormulaC16H18F2N2O2S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C(C)NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C16H18F2N2O2S/c1-11(20-10-12-6-7-15(17)16(18)8-12)13-4-3-5-14(9-13)23(21,22)19-2/h3-9,11,19-20H,10H2,1-2H3
InChIKeyRFNQBBPQKCXQGT-UHFFFAOYSA-N
XLogP2.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11349402
4-[1-(Methylamino)ethyl]benzene-1-sulfonamide
CID 4961836
3-(Fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10399576
3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11394776
N-benzyl-N-ethyl-4-fluorobenzenesulfonamide
CID 668993
N-(1-Phenylethyl)benzenesulfonamide
CID 99969
2-(4-Fluorophenyl)-1-tosylpyrrolidine
CID 17950211
4-[2-[(4-Methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide
CID 4719675
N-Benzyl-N-isopropyl-4-methyl-benzenesulfonamide
CID 668963
2-fluoro-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 3715583
N-benzyl-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 2813021
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 4794396

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide (CID 56824147) is 3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(C(C)NCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is RFNQBBPQKCXQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O2S/c1-11(20-10-12-6-7-15(17)16(18)8-12)13-4-3-5-14(9-13)23(21,22)19-2/h3-9,11,19-20H,10H2,1-2H3.
What are the key properties of 3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide?
3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 340.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 56824147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).