3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide

C23H28N4O4S2 — CID 2081136

IUPAC3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESC=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)c1C
InChIInChI=1S/C23H28N4O4S2/c1-6-12-27-16(4)13-20(17(27)5)21(28)15-32-23-25-24-22(31-23)18-10-9-11-19(14-18)33(29,30)26(7-2)8-3/h6,9-11,13-14H,1,7-8,12,15H2,2-5H3
InChIKeyVELYCFSKDIBWPH-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.35
Rot. Bonds11

About 3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide

3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 2081136) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
PubChem CID2081136
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Name3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESC=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)c1C
InChIInChI=1S/C23H28N4O4S2/c1-6-12-27-16(4)13-20(17(27)5)21(28)15-32-23-25-24-22(31-23)18-10-9-11-19(14-18)33(29,30)26(7-2)8-3/h6,9-11,13-14H,1,7-8,12,15H2,2-5H3
InChIKeyVELYCFSKDIBWPH-UHFFFAOYSA-N
XLogP4.35
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide (CID 2081136) is 3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide is C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)c1C.
What is the InChIKey of 3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is VELYCFSKDIBWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-6-12-27-16(4)13-20(17(27)5)21(28)15-32-23-25-24-22(31-23)18-10-9-11-19(14-18)33(29,30)26(7-2)8-3/h6,9-11,13-14H,1,7-8,12,15H2,2-5H3.
What are the key properties of 3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 488.64 g/mol, XLogP of 4.35, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2081136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).