N-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide

C31H36N2O8S — CID 69386578

IUPACN-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide
SMILESCC1(C)OCc2cc([C@@H]3CN(CCc4ccc(OCCOCc5cccc(NS(C)(=O)=O)c5)cc4)C(=O)O3)ccc2O1
InChIInChI=1S/C31H36N2O8S/c1-31(2)39-21-25-18-24(9-12-28(25)41-31)29-19-33(30(34)40-29)14-13-22-7-10-27(11-8-22)38-16-15-37-20-23-5-4-6-26(17-23)32-42(3,35)36/h4-12,17-18,29,32H,13-16,19-21H2,1-3H3/t29-/m0/s1
InChIKeyITPLPHNZLXKPPV-LJAQVGFWSA-N
MW596.70 g/mol
LogP5.03
Rot. Bonds12

About N-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide

N-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide (PubChem CID 69386578) has the molecular formula C31H36N2O8S and a molecular weight of 596.70 g/mol. Its IUPAC name is N-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide
PubChem CID69386578
Molecular FormulaC31H36N2O8S
Molecular Weight596.70 g/mol
Exact Mass596.22
IUPAC NameN-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide
SMILESCC1(C)OCc2cc([C@@H]3CN(CCc4ccc(OCCOCc5cccc(NS(C)(=O)=O)c5)cc4)C(=O)O3)ccc2O1
InChIInChI=1S/C31H36N2O8S/c1-31(2)39-21-25-18-24(9-12-28(25)41-31)29-19-33(30(34)40-29)14-13-22-7-10-27(11-8-22)38-16-15-37-20-23-5-4-6-26(17-23)32-42(3,35)36/h4-12,17-18,29,32H,13-16,19-21H2,1-3H3/t29-/m0/s1
InChIKeyITPLPHNZLXKPPV-LJAQVGFWSA-N
XLogP5.03
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide (CID 69386578) is N-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide is CC1(C)OCc2cc([C@@H]3CN(CCc4ccc(OCCOCc5cccc(NS(C)(=O)=O)c5)cc4)C(=O)O3)ccc2O1.
What is the InChIKey of N-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide?
The InChIKey is ITPLPHNZLXKPPV-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36N2O8S/c1-31(2)39-21-25-18-24(9-12-28(25)41-31)29-19-33(30(34)40-29)14-13-22-7-10-27(11-8-22)38-16-15-37-20-23-5-4-6-26(17-23)32-42(3,35)36/h4-12,17-18,29,32H,13-16,19-21H2,1-3H3/t29-/m0/s1.
What are the key properties of N-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide?
N-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide has a molecular weight of 596.70 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 69386578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).