N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide

C16H18F2N2O3S — CID 49463594

IUPACN-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1ccc(Oc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H18F2N2O3S/c1-24(21,22)20-7-6-19-11-12-2-4-15(5-3-12)23-16-9-13(17)8-14(18)10-16/h2-5,8-10,19-20H,6-7,11H2,1H3
InChIKeyNHLASSQRWZSQRA-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.40
Rot. Bonds8

About N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide

N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide (PubChem CID 49463594) has the molecular formula C16H18F2N2O3S and a molecular weight of 356.39 g/mol. Its IUPAC name is N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide
PubChem CID49463594
Molecular FormulaC16H18F2N2O3S
Molecular Weight356.39 g/mol
Exact Mass356.10
IUPAC NameN-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1ccc(Oc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H18F2N2O3S/c1-24(21,22)20-7-6-19-11-12-2-4-15(5-3-12)23-16-9-13(17)8-14(18)10-16/h2-5,8-10,19-20H,6-7,11H2,1H3
InChIKeyNHLASSQRWZSQRA-UHFFFAOYSA-N
XLogP2.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3,4-difluorophenyl)methylamino]ethyl]methanesulfonamide
CID 28731622
N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 119111921
N-[2-[[4-(difluoromethyl)phenyl]methylamino]ethyl]methanesulfonamide
CID 113328290
N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide
CID 29270866
N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide
CID 79831323
N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 112646667
N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 107880066
N-[2-[(4-methoxy-3-methylphenyl)methylamino]ethyl]methanesulfonamide
CID 43771862
N-[[3-(4-ethylphenoxy)-5-fluorophenyl]methyl]ethanamine
CID 106533297
N-[[4-(3-fluorophenoxy)phenyl]methyl]-2-methoxyethanamine
CID 63072700
[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate
CID 4131650
N-[2-[(2,6-difluorophenyl)methylamino]ethyl]methanesulfonamide
CID 28731619

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide (CID 49463594) is N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNCc1ccc(Oc2cc(F)cc(F)c2)cc1.
What is the InChIKey of N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide?
The InChIKey is NHLASSQRWZSQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3S/c1-24(21,22)20-7-6-19-11-12-2-4-15(5-3-12)23-16-9-13(17)8-14(18)10-16/h2-5,8-10,19-20H,6-7,11H2,1H3.
What are the key properties of N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide?
N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide has a molecular weight of 356.39 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 49463594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).