4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

C16H12ClN3O4S2 — CID 162674667

IUPAC4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C16H12ClN3O4S2/c17-12-5-1-10(2-6-12)14(21)9-25-16-20-19-15(24-16)11-3-7-13(8-4-11)26(18,22)23/h1-8H,9H2,(H2,18,22,23)
InChIKeyBHNXTKCFFPDUNY-UHFFFAOYSA-N
MW409.88 g/mol
LogP3.01
Rot. Bonds6

About 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 162674667) has the molecular formula C16H12ClN3O4S2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID162674667
Molecular FormulaC16H12ClN3O4S2
Molecular Weight409.88 g/mol
Exact Mass409.00
IUPAC Name4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C16H12ClN3O4S2/c17-12-5-1-10(2-6-12)14(21)9-25-16-20-19-15(24-16)11-3-7-13(8-4-11)26(18,22)23/h1-8H,9H2,(H2,18,22,23)
InChIKeyBHNXTKCFFPDUNY-UHFFFAOYSA-N
XLogP3.01
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide with MolForge

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Related Compounds

2-(4-Chlorophenyl)-5-[2-(methylsulfanyl)phenyl]-1,3,4-oxadiazole
CID 1484134
2-(4-Chlorophenyl)-5-[2-(methylsulfonyl)phenyl]-1,3,4-oxadiazole
CID 1484139
4-[5-(2-Phenylethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 153526874
4-[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 153526878
4-[5-(3-Chlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 153526882
{5-[4-(2-Chloro-benzylsulfamoyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid methyl ester
CID 1155311
2-{2-[(4-Chlorobenzyl)sulfonyl]phenyl}-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1486734
2-(4-Chlorophenyl)-5-{2-[(4-methylbenzyl)sulfonyl]phenyl}-1,3,4-oxadiazole
CID 1486739
N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2087340
[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]-[4-(1-piperidinylsulfonyl)phenyl]methanone
CID 2349433
2-[(4-Chlorophenyl)methylthio]-5-[3-(1-piperidinylsulfonyl)phenyl]-1,3,4-oxadiazole
CID 2366220
3-[[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-benzothiophene 1,1-dioxide
CID 145952889

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 162674667) is 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is BHNXTKCFFPDUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4S2/c17-12-5-1-10(2-6-12)14(21)9-25-16-20-19-15(24-16)11-3-7-13(8-4-11)26(18,22)23/h1-8H,9H2,(H2,18,22,23).
What are the key properties of 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 409.88 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 162674667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).