[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

C19H18ClN3O6S — CID 55927578

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCOc1cccc(-c2noc(COC(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C19H18ClN3O6S/c1-12(23-30(25,26)16-8-6-14(20)7-9-16)19(24)28-11-17-21-18(22-29-17)13-4-3-5-15(10-13)27-2/h3-10,12,23H,11H2,1-2H3/t12-/m0/s1
InChIKeyYKUKEPAXKAWDRD-LBPRGKRZSA-N
MW451.89 g/mol
LogP2.81
Rot. Bonds8

About [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 55927578) has the molecular formula C19H18ClN3O6S and a molecular weight of 451.89 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID55927578
Molecular FormulaC19H18ClN3O6S
Molecular Weight451.89 g/mol
Exact Mass451.06
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCOc1cccc(-c2noc(COC(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C19H18ClN3O6S/c1-12(23-30(25,26)16-8-6-14(20)7-9-16)19(24)28-11-17-21-18(22-29-17)13-4-3-5-15(10-13)27-2/h3-10,12,23H,11H2,1-2H3/t12-/m0/s1
InChIKeyYKUKEPAXKAWDRD-LBPRGKRZSA-N
XLogP2.81
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 8603987
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxybenzenesulfonamide
CID 99184418
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842998
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927790
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 8017406
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55321964
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55324613
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55312165
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55476538
4-fluoro-N-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 110324188
2-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17479278
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(methylsulfamoyl)benzamide
CID 100623554

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 55927578) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is COc1cccc(-c2noc(COC(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is YKUKEPAXKAWDRD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18ClN3O6S/c1-12(23-30(25,26)16-8-6-14(20)7-9-16)19(24)28-11-17-21-18(22-29-17)13-4-3-5-15(10-13)27-2/h3-10,12,23H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 451.89 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55927578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).