N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

C22H25N3O4S2 — CID 2087340

IUPACN,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCC(=O)c3ccccc3)o2)c1
InChIInChI=1S/C22H25N3O4S2/c1-3-25(4-2)31(27,28)19-13-8-12-18(16-19)21-23-24-22(29-21)30-15-9-14-20(26)17-10-6-5-7-11-17/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3
InChIKeyONSBVIHKFMSCIH-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.52
Rot. Bonds11

About N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 2087340) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID2087340
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCC(=O)c3ccccc3)o2)c1
InChIInChI=1S/C22H25N3O4S2/c1-3-25(4-2)31(27,28)19-13-8-12-18(16-19)21-23-24-22(29-21)30-15-9-14-20(26)17-10-6-5-7-11-17/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3
InChIKeyONSBVIHKFMSCIH-UHFFFAOYSA-N
XLogP4.52
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzenesulfonylmethyl)-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 22432641
N,N-Diethyl-4-{5-[2-(4-methoxy-phenyl)-2-oxo-ethylsulfanyl]-[1,3,4]oxadiazol-2-yl}-benzenesulfonamide
CID 645023
N,N-Diethyl-4-[5-(5-p-tolyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-[1,3,4]oxadiazol-2-yl]-benzenesulfonamide
CID 647628
N,N-Diethyl-4-[5-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-[1,3,4]oxadiazol-2-yl]-benzenesulfonamide
CID 647790
2-(4-Methyl-benzylsulfanyl)-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazole
CID 648399
{5-[4-(Piperidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid methyl ester
CID 648859
1-(2-Fluoro-phenyl)-2-{5-[4-(morpholine-4-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-ethanone
CID 650831
N,N-Diethyl-4-[5-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-[1,3,4]oxadiazol-2-yl]-benzenesulfonamide
CID 651687
2-Phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 656023
N,N-Diethyl-4-(5-methylsulfanyl-[1,3,4]oxadiazol-2-yl)-benzenesulfonamide
CID 860211
1,1-Dioxido-1-benzothien-3-yl 5-phenyl-1,3,4-oxadiazol-2-yl sulfide
CID 890649
N,N-Diethyl-2-{5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetamide
CID 1152538

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 2087340) is N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCC(=O)c3ccccc3)o2)c1.
What is the InChIKey of N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is ONSBVIHKFMSCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-3-25(4-2)31(27,28)19-13-8-12-18(16-19)21-23-24-22(29-21)30-15-9-14-20(26)17-10-6-5-7-11-17/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3.
What are the key properties of N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 459.59 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 2087340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).