N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide

C20H24N2O8S — CID 131974453

IUPACN-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide
SMILESCOc1ccc([C@H]2[C@H](NS(C)(=O)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C20H24N2O8S/c1-27-14-7-6-11(8-13(14)23)18-17(21-31(5,25)26)20(24)22(18)12-9-15(28-2)19(30-4)16(10-12)29-3/h6-10,17-18,21,23H,1-5H3/t17-,18-/m0/s1
InChIKeyNMDXDVWGNYDIAR-ROUUACIJSA-N
MW452.49 g/mol
LogP1.43
Rot. Bonds8

About N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide

N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide (PubChem CID 131974453) has the molecular formula C20H24N2O8S and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide
PubChem CID131974453
Molecular FormulaC20H24N2O8S
Molecular Weight452.49 g/mol
Exact Mass452.13
IUPAC NameN-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide
SMILESCOc1ccc([C@H]2[C@H](NS(C)(=O)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C20H24N2O8S/c1-27-14-7-6-11(8-13(14)23)18-17(21-31(5,25)26)20(24)22(18)12-9-15(28-2)19(30-4)16(10-12)29-3/h6-10,17-18,21,23H,1-5H3/t17-,18-/m0/s1
InChIKeyNMDXDVWGNYDIAR-ROUUACIJSA-N
XLogP1.43
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide (CID 131974453) is N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide is COc1ccc([C@H]2[C@H](NS(C)(=O)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O.
What is the InChIKey of N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide?
The InChIKey is NMDXDVWGNYDIAR-ROUUACIJSA-N. The full InChI is InChI=1S/C20H24N2O8S/c1-27-14-7-6-11(8-13(14)23)18-17(21-31(5,25)26)20(24)22(18)12-9-15(28-2)19(30-4)16(10-12)29-3/h6-10,17-18,21,23H,1-5H3/t17-,18-/m0/s1.
What are the key properties of N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide?
N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide has a molecular weight of 452.49 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 131974453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).