N-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide

C20H28N2O7S — CID 44628483

IUPACN-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide
SMILESCOc1cc(CN[C@@H](C)[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc(OC)c1OC
InChIInChI=1S/C20H28N2O7S/c1-12(19(24)14-6-7-16(23)15(10-14)22-30(5,25)26)21-11-13-8-17(27-2)20(29-4)18(9-13)28-3/h6-10,12,19,21-24H,11H2,1-5H3/t12-,19-/m0/s1
InChIKeyDUGJBNPMXCUIRB-BUXKBTBVSA-N
MW440.52 g/mol
LogP2.00
Rot. Bonds10

About N-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide (PubChem CID 44628483) has the molecular formula C20H28N2O7S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide
PubChem CID44628483
Molecular FormulaC20H28N2O7S
Molecular Weight440.52 g/mol
Exact Mass440.16
IUPAC NameN-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide
SMILESCOc1cc(CN[C@@H](C)[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc(OC)c1OC
InChIInChI=1S/C20H28N2O7S/c1-12(19(24)14-6-7-16(23)15(10-14)22-30(5,25)26)21-11-13-8-17(27-2)20(29-4)18(9-13)28-3/h6-10,12,19,21-24H,11H2,1-5H3/t12-,19-/m0/s1
InChIKeyDUGJBNPMXCUIRB-BUXKBTBVSA-N
XLogP2.00
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]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-[5-[(1R,2S)-2-(cyclopropylamino)-1-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 6602203
4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid
CID 69201083
methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 134162229
2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid
CID 19073140
2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid
CID 69200870
methyl 2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 60780797
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol
CID 110184275
N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 69330076
(1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol
CID 97328052
(1S)-1-(4-ethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 95901161
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
2-[(3,4-dimethoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 12999288

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide (CID 44628483) is N-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide is COc1cc(CN[C@@H](C)[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc(OC)c1OC.
What is the InChIKey of N-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide?
The InChIKey is DUGJBNPMXCUIRB-BUXKBTBVSA-N. The full InChI is InChI=1S/C20H28N2O7S/c1-12(19(24)14-6-7-16(23)15(10-14)22-30(5,25)26)21-11-13-8-17(27-2)20(29-4)18(9-13)28-3/h6-10,12,19,21-24H,11H2,1-5H3/t12-,19-/m0/s1.
What are the key properties of N-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide?
N-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide has a molecular weight of 440.52 g/mol, XLogP of 2.00, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylamino]propyl]phenyl]methanesulfonamide is sourced from PubChem (CID 44628483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).