N-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide

C36H46N2O7S — CID 69198422

IUPACN-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide
SMILESCC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCCCc4cccc(S(=O)(=O)NCc5ccccc5)c4)C(=O)O3)ccc2O1
InChIInChI=1S/C36H46N2O7S/c1-36(2)43-27-31-24-30(18-19-33(31)45-36)34-26-38(35(39)44-34)20-9-3-4-10-21-42-22-11-8-13-28-16-12-17-32(23-28)46(40,41)37-25-29-14-6-5-7-15-29/h5-7,12,14-19,23-24,34,37H,3-4,8-11,13,20-22,25-27H2,1-2H3/t34-/m0/s1
InChIKeyXOZYSVRZVAKKRB-UMSFTDKQSA-N
MW650.84 g/mol
LogP6.90
Rot. Bonds17

About N-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide

N-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide (PubChem CID 69198422) has the molecular formula C36H46N2O7S and a molecular weight of 650.84 g/mol. Its IUPAC name is N-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide
PubChem CID69198422
Molecular FormulaC36H46N2O7S
Molecular Weight650.84 g/mol
Exact Mass650.30
IUPAC NameN-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide
SMILESCC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCCCc4cccc(S(=O)(=O)NCc5ccccc5)c4)C(=O)O3)ccc2O1
InChIInChI=1S/C36H46N2O7S/c1-36(2)43-27-31-24-30(18-19-33(31)45-36)34-26-38(35(39)44-34)20-9-3-4-10-21-42-22-11-8-13-28-16-12-17-32(23-28)46(40,41)37-25-29-14-6-5-7-15-29/h5-7,12,14-19,23-24,34,37H,3-4,8-11,13,20-22,25-27H2,1-2H3/t34-/m0/s1
InChIKeyXOZYSVRZVAKKRB-UMSFTDKQSA-N
XLogP6.90
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.84
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide?
The IUPAC name of N-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide (CID 69198422) is N-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide is CC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCCCc4cccc(S(=O)(=O)NCc5ccccc5)c4)C(=O)O3)ccc2O1.
What is the InChIKey of N-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide?
The InChIKey is XOZYSVRZVAKKRB-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H46N2O7S/c1-36(2)43-27-31-24-30(18-19-33(31)45-36)34-26-38(35(39)44-34)20-9-3-4-10-21-42-22-11-8-13-28-16-12-17-32(23-28)46(40,41)37-25-29-14-6-5-7-15-29/h5-7,12,14-19,23-24,34,37H,3-4,8-11,13,20-22,25-27H2,1-2H3/t34-/m0/s1.
What are the key properties of N-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide?
N-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide has a molecular weight of 650.84 g/mol, XLogP of 6.90, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]benzenesulfonamide is sourced from PubChem (CID 69198422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).