N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide

C10H14F2N2O3S — CID 79831323

IUPACN-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C10H14F2N2O3S/c1-18(16,17)14-3-2-13-6-7-4-8(11)10(15)9(12)5-7/h4-5,13-15H,2-3,6H2,1H3
InChIKeyXEQPPUGZKXOQAH-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.31
Rot. Bonds6

About N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide

N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide (PubChem CID 79831323) has the molecular formula C10H14F2N2O3S and a molecular weight of 280.30 g/mol. Its IUPAC name is N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide
PubChem CID79831323
Molecular FormulaC10H14F2N2O3S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC NameN-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C10H14F2N2O3S/c1-18(16,17)14-3-2-13-6-7-4-8(11)10(15)9(12)5-7/h4-5,13-15H,2-3,6H2,1H3
InChIKeyXEQPPUGZKXOQAH-UHFFFAOYSA-N
XLogP0.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.31
H-Bond Donors ≤ 53
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
2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 79831222
N-[3-[(3,4,5-trifluorophenyl)methylamino]propyl]methanesulfonamide
CID 103643821
3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide
CID 79892122
4-(ethylaminomethyl)-2,6-difluorophenol
CID 79832688
N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 112646667
N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 107880066
N-[2-[(2,6-difluorophenyl)methylamino]ethyl]methanesulfonamide
CID 28731619
2,6-difluoro-4-[(octylamino)methyl]phenol
CID 115566997
2,6-difluoro-4-[(3-methylsulfinylpropylamino)methyl]phenol
CID 113251430
4-[(3,5-difluoro-4-hydroxyphenyl)methylamino]butanamide
CID 79891294
N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide
CID 49463594

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide (CID 79831323) is N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNCc1cc(F)c(O)c(F)c1.
What is the InChIKey of N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide?
The InChIKey is XEQPPUGZKXOQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O3S/c1-18(16,17)14-3-2-13-6-7-4-8(11)10(15)9(12)5-7/h4-5,13-15H,2-3,6H2,1H3.
What are the key properties of N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide?
N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide has a molecular weight of 280.30 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 79831323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).