3-[1-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide

C16H18F2N2O2S — CID 56824140

IUPAC3-[1-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C(C)NCc2ccc(F)cc2F)c1
InChIInChI=1S/C16H18F2N2O2S/c1-11(20-10-13-6-7-14(17)9-16(13)18)12-4-3-5-15(8-12)23(21,22)19-2/h3-9,11,19-20H,10H2,1-2H3
InChIKeyISLQHYXWDVRINW-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.72
Rot. Bonds6

About 3-[1-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide

3-[1-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide (PubChem CID 56824140) has the molecular formula C16H18F2N2O2S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[1-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
PubChem CID56824140
Molecular FormulaC16H18F2N2O2S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name3-[1-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C(C)NCc2ccc(F)cc2F)c1
InChIInChI=1S/C16H18F2N2O2S/c1-11(20-10-13-6-7-14(17)9-16(13)18)12-4-3-5-15(8-12)23(21,22)19-2/h3-9,11,19-20H,10H2,1-2H3
InChIKeyISLQHYXWDVRINW-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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[1-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide (CID 56824140) is 3-[1-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[1-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[1-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(C(C)NCc2ccc(F)cc2F)c1.
What is the InChIKey of 3-[1-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is ISLQHYXWDVRINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O2S/c1-11(20-10-13-6-7-14(17)9-16(13)18)12-4-3-5-15(8-12)23(21,22)19-2/h3-9,11,19-20H,10H2,1-2H3.
What are the key properties of 3-[1-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide?
3-[1-[(2,4-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-[(2,4-difluorophenyl)methylamino]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 56824140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).