N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide

C18H16ClN3O5S2 — CID 43023196

IUPACN-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(COc3ccccc3Cl)o2)cc1
InChIInChI=1S/C18H16ClN3O5S2/c1-29(24,25)22-13-8-6-12(7-9-13)15(23)11-28-18-21-20-17(27-18)10-26-16-5-3-2-4-14(16)19/h2-9,22H,10-11H2,1H3
InChIKeyVVFCQXJSNJCRAD-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.65
Rot. Bonds9

About N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide

N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide (PubChem CID 43023196) has the molecular formula C18H16ClN3O5S2 and a molecular weight of 453.93 g/mol. Its IUPAC name is N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
PubChem CID43023196
Molecular FormulaC18H16ClN3O5S2
Molecular Weight453.93 g/mol
Exact Mass453.02
IUPAC NameN-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(COc3ccccc3Cl)o2)cc1
InChIInChI=1S/C18H16ClN3O5S2/c1-29(24,25)22-13-8-6-12(7-9-13)15(23)11-28-18-21-20-17(27-18)10-26-16-5-3-2-4-14(16)19/h2-9,22H,10-11H2,1H3
InChIKeyVVFCQXJSNJCRAD-UHFFFAOYSA-N
XLogP3.65
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 2482597
N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide
CID 8012960
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2482377
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2622874
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
CID 126021194
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126024944
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2482406
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2482398
N-(4-acetylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92644901
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 42978965
N-[4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
CID 2562739
1-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 55602941

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide (CID 43023196) is N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(COc3ccccc3Cl)o2)cc1.
What is the InChIKey of N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide?
The InChIKey is VVFCQXJSNJCRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5S2/c1-29(24,25)22-13-8-6-12(7-9-13)15(23)11-28-18-21-20-17(27-18)10-26-16-5-3-2-4-14(16)19/h2-9,22H,10-11H2,1H3.
What are the key properties of N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide?
N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide has a molecular weight of 453.93 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide is sourced from PubChem (CID 43023196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).