N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

C18H23F2N3O4S — CID 67250300

IUPACN-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@H](O)CNCCNc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H23F2N3O4S/c1-28(25,26)23-13-2-5-16(6-3-13)27-12-15(24)11-21-8-9-22-14-4-7-17(19)18(20)10-14/h2-7,10,15,21-24H,8-9,11-12H2,1H3/t15-/m1/s1
InChIKeyAXLFTJXYZXBURY-OAHLLOKOSA-N
MW415.46 g/mol
LogP1.78
Rot. Bonds11

About N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 67250300) has the molecular formula C18H23F2N3O4S and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID67250300
Molecular FormulaC18H23F2N3O4S
Molecular Weight415.46 g/mol
Exact Mass415.14
IUPAC NameN-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@H](O)CNCCNc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H23F2N3O4S/c1-28(25,26)23-13-2-5-16(6-3-13)27-12-15(24)11-21-8-9-22-14-4-7-17(19)18(20)10-14/h2-7,10,15,21-24H,8-9,11-12H2,1H3/t15-/m1/s1
InChIKeyAXLFTJXYZXBURY-OAHLLOKOSA-N
XLogP1.78
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 25107956
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
N-[2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]methanesulfonamide
CID 60909620
4-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethoxy]benzamide
CID 110169427
N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride
CID 19913049
N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67025968
N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 68957428
N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]methanesulfonamide
CID 60909902
N-[4-[[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]methyl]phenyl]methanesulfonamide;hydrochloride
CID 67689935
N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67252555
N-[4-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]phenyl]methanesulfonamide
CID 14739889
N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide
CID 54048901

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 67250300) is N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OC[C@H](O)CNCCNc2ccc(F)c(F)c2)cc1.
What is the InChIKey of N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is AXLFTJXYZXBURY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23F2N3O4S/c1-28(25,26)23-13-2-5-16(6-3-13)27-12-15(24)11-21-8-9-22-14-4-7-17(19)18(20)10-14/h2-7,10,15,21-24H,8-9,11-12H2,1H3/t15-/m1/s1.
What are the key properties of N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 415.46 g/mol, XLogP of 1.78, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 67250300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).