N-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

C18H22F2N2O4S — CID 25107626

IUPACN-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H22F2N2O4S/c1-27(24,25)22-14-3-5-16(6-4-14)26-12-15(23)11-21-9-8-13-2-7-17(19)18(20)10-13/h2-7,10,15,21-23H,8-9,11-12H2,1H3/t15-/m0/s1
InChIKeyMKOGVIYZVVVIRD-HNNXBMFYSA-N
MW400.45 g/mol
LogP1.91
Rot. Bonds10

About N-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

N-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 25107626) has the molecular formula C18H22F2N2O4S and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID25107626
Molecular FormulaC18H22F2N2O4S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC NameN-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H22F2N2O4S/c1-27(24,25)22-14-3-5-16(6-4-14)26-12-15(23)11-21-9-8-13-2-7-17(19)18(20)10-13/h2-7,10,15,21-23H,8-9,11-12H2,1H3/t15-/m0/s1
InChIKeyMKOGVIYZVVVIRD-HNNXBMFYSA-N
XLogP1.91
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dofetilide
CID 71329
Methanesulfonamide, N-(4-(2-((2-(4-((methylsulfonyl)amino)phenoxy)ethyl)amino)ethyl)phenyl)-
CID 10455225
3-(4-Ethoxyanilino)-1-(4-fluorophenyl)-1-propanol
CID 3427706
(S)-1-(4-Methanesulfonamidophenoxy)-3-(N-butyl-3,4-dichlorophenylethylamino)-2-propanol
CID 9870145
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
CID 11189693
(S)-1-(4-Methanesulfonamidophenoxy)-3-(N-ethyl-3,4-dichlorophenylethylamino)-2-propanol
CID 25107697
(S)-1-(4-Methanesulfonamidophenoxy)3-(N-propyl-3,4-dichlorophenylethylamino)-2-propanol
CID 25108017
1-(4-methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol
CID 2129
L-748328
CID 10323892
2-Phenyl-ethanesulfonic acid (4-{2-[(S)-2-hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-ethyl}-phenyl)-amide
CID 9912580
N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
CID 10006804
N-[4-({[2-hydroxy-3-(3-methylphenoxy)propyl]amino}methyl)phenyl]methanesulfonamide
CID 14739889

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 25107626) is N-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(F)c(F)c2)cc1.
What is the InChIKey of N-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is MKOGVIYZVVVIRD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22F2N2O4S/c1-27(24,25)22-14-3-5-16(6-4-14)26-12-15(23)11-21-9-8-13-2-7-17(19)18(20)10-13/h2-7,10,15,21-23H,8-9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of N-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 400.45 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-3-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 25107626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).