N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

C22H22N4O6S2 — CID 4988389

IUPACN,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)o2)c1
InChIInChI=1S/C22H22N4O6S2/c1-3-26(4-2)34(29,30)16-7-5-6-15(10-16)21-24-25-22(32-21)33-13-18(27)14-8-9-19-17(11-14)23-20(28)12-31-19/h5-11H,3-4,12-13H2,1-2H3,(H,23,28)
InChIKeyCLEWWGLXXJEKBS-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.07
Rot. Bonds9

About N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 4988389) has the molecular formula C22H22N4O6S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID4988389
Molecular FormulaC22H22N4O6S2
Molecular Weight502.57 g/mol
Exact Mass502.10
IUPAC NameN,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)o2)c1
InChIInChI=1S/C22H22N4O6S2/c1-3-26(4-2)34(29,30)16-7-5-6-15(10-16)21-24-25-22(32-21)33-13-18(27)14-8-9-19-17(11-14)23-20(28)12-31-19/h5-11H,3-4,12-13H2,1-2H3,(H,23,28)
InChIKeyCLEWWGLXXJEKBS-UHFFFAOYSA-N
XLogP3.07
TPSA131.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide with MolForge

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Related Compounds

6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 30146500
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7940167
propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 7807654
N,N-diethyl-3-[5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2689754
3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 29154696
3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 41001029
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 43026018
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41152638
N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 8661948
3-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 24589467
5-[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
CID 8023058
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 25338845

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 4988389) is N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)o2)c1.
What is the InChIKey of N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is CLEWWGLXXJEKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S2/c1-3-26(4-2)34(29,30)16-7-5-6-15(10-16)21-24-25-22(32-21)33-13-18(27)14-8-9-19-17(11-14)23-20(28)12-31-19/h5-11H,3-4,12-13H2,1-2H3,(H,23,28).
What are the key properties of N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 502.57 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[5-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 4988389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).