N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide

C32H36N2O6S — CID 10188338

IUPACN-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCOc1ccc([C@@H](Cc2ccccc2-c2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C32H36N2O6S/c1-39-31-16-14-25(20-32(31)40-2)28(19-24-11-7-8-12-27(24)23-9-5-4-6-10-23)33-21-26(35)17-22-13-15-30(36)29(18-22)34-41(3,37)38/h4-16,18,20,26,28,33-36H,17,19,21H2,1-3H3/t26-,28+/m0/s1
InChIKeyBDDLDEBDYBWREN-XTEPFMGCSA-N
MW576.72 g/mol
LogP4.92
Rot. Bonds13

About N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 10188338) has the molecular formula C32H36N2O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
PubChem CID10188338
Molecular FormulaC32H36N2O6S
Molecular Weight576.72 g/mol
Exact Mass576.23
IUPAC NameN-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCOc1ccc([C@@H](Cc2ccccc2-c2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C32H36N2O6S/c1-39-31-16-14-25(20-32(31)40-2)28(19-24-11-7-8-12-27(24)23-9-5-4-6-10-23)33-21-26(35)17-22-13-15-30(36)29(18-22)34-41(3,37)38/h4-16,18,20,26,28,33-36H,17,19,21H2,1-3H3/t26-,28+/m0/s1
InChIKeyBDDLDEBDYBWREN-XTEPFMGCSA-N
XLogP4.92
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 54.92
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

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-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
CID 10142478
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-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 11181255
N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 69330076
2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid
CID 19073140
2-[4-[1-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]-N-methylacetamide
CID 19073123
N-[5-[(1R)-2-[[1-(4-fluorophenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 11238318
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide
CID 11444328
(2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 22863117
[4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 56998172

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide (CID 10188338) is N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide is COc1ccc([C@@H](Cc2ccccc2-c2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC.
What is the InChIKey of N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is BDDLDEBDYBWREN-XTEPFMGCSA-N. The full InChI is InChI=1S/C32H36N2O6S/c1-39-31-16-14-25(20-32(31)40-2)28(19-24-11-7-8-12-27(24)23-9-5-4-6-10-23)33-21-26(35)17-22-13-15-30(36)29(18-22)34-41(3,37)38/h4-16,18,20,26,28,33-36H,17,19,21H2,1-3H3/t26-,28+/m0/s1.
What are the key properties of N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 576.72 g/mol, XLogP of 4.92, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 10188338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).