N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

C18H24N2O6S — CID 25107956

IUPACN-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2cc(O)cc(O)c2)cc1
InChIInChI=1S/C18H24N2O6S/c1-27(24,25)20-14-2-4-18(5-3-14)26-12-17(23)11-19-7-6-13-8-15(21)10-16(22)9-13/h2-5,8-10,17,19-23H,6-7,11-12H2,1H3/t17-/m0/s1
InChIKeyRDWCGJFJFNMTCA-KRWDZBQOSA-N
MW396.47 g/mol
LogP1.04
Rot. Bonds10

About N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 25107956) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID25107956
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC NameN-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2cc(O)cc(O)c2)cc1
InChIInChI=1S/C18H24N2O6S/c1-27(24,25)20-14-2-4-18(5-3-14)26-12-17(23)11-19-7-6-13-8-15(21)10-16(22)9-13/h2-5,8-10,17,19-23H,6-7,11-12H2,1H3/t17-/m0/s1
InChIKeyRDWCGJFJFNMTCA-KRWDZBQOSA-N
XLogP1.04
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67250300
4-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethoxy]benzamide
CID 110169427
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
N-[4-[[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]methyl]phenyl]methanesulfonamide;hydrochloride
CID 67689935
N-[4-[3-[2-(6-fluoroquinolin-2-yl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide;hydrochloride
CID 19913049
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
CID 19385017
N-[4-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]phenyl]methanesulfonamide
CID 14739889
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67252555
N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]methanesulfonamide
CID 60909902
2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid
CID 19385003

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 25107956) is N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2cc(O)cc(O)c2)cc1.
What is the InChIKey of N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is RDWCGJFJFNMTCA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-27(24,25)20-14-2-4-18(5-3-14)26-12-17(23)11-19-7-6-13-8-15(21)10-16(22)9-13/h2-5,8-10,17,19-23H,6-7,11-12H2,1H3/t17-/m0/s1.
What are the key properties of N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 1.04, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 25107956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).