N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

C25H30N2O6S — CID 69330076

IUPACN-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCOc1ccc(C(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccccc2)cc1OC
InChIInChI=1S/C25H30N2O6S/c1-32-24-12-10-18(14-25(24)33-2)20(17-7-5-4-6-8-17)15-26-16-23(29)19-9-11-22(28)21(13-19)27-34(3,30)31/h4-14,20,23,26-29H,15-16H2,1-3H3/t20?,23-/m0/s1
InChIKeyPHGSTQGPYJGCDZ-AKRCKQFNSA-N
MW486.59 g/mol
LogP3.24
Rot. Bonds11

About N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 69330076) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
PubChem CID69330076
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC NameN-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCOc1ccc(C(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccccc2)cc1OC
InChIInChI=1S/C25H30N2O6S/c1-32-24-12-10-18(14-25(24)33-2)20(17-7-5-4-6-8-17)15-26-16-23(29)19-9-11-22(28)21(13-19)27-34(3,30)31/h4-14,20,23,26-29H,15-16H2,1-3H3/t20?,23-/m0/s1
InChIKeyPHGSTQGPYJGCDZ-AKRCKQFNSA-N
XLogP3.24
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid
CID 19073140
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
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid
CID 69201569
4-[(1R)-2-[2,2-bis(4-hydroxyphenyl)ethylamino]-1-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene
CID 70145232
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 11317990
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134181
N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 10188338
N-[5-[(1R)-2-(2-dibenzofuran-3-yloxyethylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 54267330
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161
N-[5-[(1R)-2-[[1-(4-fluorophenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 11238318
N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 59789260
4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid
CID 23134344

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (CID 69330076) is N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is COc1ccc(C(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccccc2)cc1OC.
What is the InChIKey of N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is PHGSTQGPYJGCDZ-AKRCKQFNSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-32-24-12-10-18(14-25(24)33-2)20(17-7-5-4-6-8-17)15-26-16-23(29)19-9-11-22(28)21(13-19)27-34(3,30)31/h4-14,20,23,26-29H,15-16H2,1-3H3/t20?,23-/m0/s1.
What are the key properties of N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 486.59 g/mol, XLogP of 3.24, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 69330076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).