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

C18H23FN2O4S — CID 25107624

IUPACN-[4-[(2S)-3-[2-(3-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2cccc(F)c2)cc1
InChIInChI=1S/C18H23FN2O4S/c1-26(23,24)21-16-5-7-18(8-6-16)25-13-17(22)12-20-10-9-14-3-2-4-15(19)11-14/h2-8,11,17,20-22H,9-10,12-13H2,1H3/t17-/m0/s1
InChIKeyKOUBSKOINXGPDQ-KRWDZBQOSA-N
MW382.46 g/mol
LogP1.77
Rot. Bonds10

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

N-[4-[(2S)-3-[2-(3-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 25107624) has the molecular formula C18H23FN2O4S and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[4-[(2S)-3-[2-(3-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-[2-(3-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID25107624
Molecular FormulaC18H23FN2O4S
Molecular Weight382.46 g/mol
Exact Mass382.14
IUPAC NameN-[4-[(2S)-3-[2-(3-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2cccc(F)c2)cc1
InChIInChI=1S/C18H23FN2O4S/c1-26(23,24)21-16-5-7-18(8-6-16)25-13-17(22)12-20-10-9-14-3-2-4-15(19)11-14/h2-8,11,17,20-22H,9-10,12-13H2,1H3/t17-/m0/s1
InChIKeyKOUBSKOINXGPDQ-KRWDZBQOSA-N
XLogP1.77
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.77
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
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
CID 25107759
(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
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
CID 25107760
L-748328
CID 10323892
2-Phenyl-ethanesulfonic acid (4-{2-[(S)-2-hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-ethyl}-phenyl)-amide
CID 9912580

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-[2-(3-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-3-[2-(3-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 25107624) is N-[4-[(2S)-3-[2-(3-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-3-[2-(3-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-3-[2-(3-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2cccc(F)c2)cc1.
What is the InChIKey of N-[4-[(2S)-3-[2-(3-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is KOUBSKOINXGPDQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23FN2O4S/c1-26(23,24)21-16-5-7-18(8-6-16)25-13-17(22)12-20-10-9-14-3-2-4-15(19)11-14/h2-8,11,17,20-22H,9-10,12-13H2,1H3/t17-/m0/s1.
What are the key properties of N-[4-[(2S)-3-[2-(3-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[(2S)-3-[2-(3-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 382.46 g/mol, XLogP of 1.77, 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-fluorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 25107624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).