N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide

C25H30N2O5S — CID 22960390

IUPACN-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
SMILESCOc1cccc(C(Cc2ccccc2)NCC(O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIInChI=1S/C25H30N2O5S/c1-32-22-10-6-9-20(16-22)23(14-18-7-4-3-5-8-18)26-17-21(28)13-19-11-12-25(29)24(15-19)27-33(2,30)31/h3-12,15-16,21,23,26-29H,13-14,17H2,1-2H3
InChIKeyRDRFEDNBEUPJBQ-UHFFFAOYSA-N
MW470.59 g/mol
LogP3.25
Rot. Bonds11

About N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide (PubChem CID 22960390) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
PubChem CID22960390
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC NameN-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
SMILESCOc1cccc(C(Cc2ccccc2)NCC(O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIInChI=1S/C25H30N2O5S/c1-32-22-10-6-9-20(16-22)23(14-18-7-4-3-5-8-18)26-17-21(28)13-19-11-12-25(29)24(15-19)27-33(2,30)31/h3-12,15-16,21,23,26-29H,13-14,17H2,1-2H3
InChIKeyRDRFEDNBEUPJBQ-UHFFFAOYSA-N
XLogP3.25
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
CID 10163979
N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 10188338
N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 22960443
N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 22960420
N-[5-[(1R)-2-[[1-(4-fluorophenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 11238318
2-[4-[1-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]-N-methylacetamide
CID 19073123
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide
CID 11444328
N-[1-(3-methoxyphenyl)-2-phenylethyl]propan-1-amine
CID 60799452
N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 11319358
[4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 56998172
N',N'-diethyl-N-[(1S)-1-(3-methoxyphenyl)-2-phenylethyl]ethane-1,2-diamine
CID 92573728
N-(2-hydroxy-3-phenylpropyl)-2-(3-methoxyphenyl)acetamide
CID 90534339

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide (CID 22960390) is N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide is COc1cccc(C(Cc2ccccc2)NCC(O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1.
What is the InChIKey of N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide?
The InChIKey is RDRFEDNBEUPJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-32-22-10-6-9-20(16-22)23(14-18-7-4-3-5-8-18)26-17-21(28)13-19-11-12-25(29)24(15-19)27-33(2,30)31/h3-12,15-16,21,23,26-29H,13-14,17H2,1-2H3.
What are the key properties of N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide?
N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide has a molecular weight of 470.59 g/mol, XLogP of 3.25, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide is sourced from PubChem (CID 22960390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).