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

C20H20ClN3O5S — CID 55927123

IUPAC1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C20H20ClN3O5S/c1-12-4-6-15(7-5-12)19-23-22-18(29-19)14(3)28-20(25)13(2)24-30(26,27)17-10-8-16(21)9-11-17/h4-11,13-14,24H,1-3H3/t13-,14?/m0/s1
InChIKeyDYTXQSMUIAJYBZ-LSLKUGRBSA-N
MW449.92 g/mol
LogP3.67
Rot. Bonds7

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

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 55927123) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID55927123
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C20H20ClN3O5S/c1-12-4-6-15(7-5-12)19-23-22-18(29-19)14(3)28-20(25)13(2)24-30(26,27)17-10-8-16(21)9-11-17/h4-11,13-14,24H,1-3H3/t13-,14?/m0/s1
InChIKeyDYTXQSMUIAJYBZ-LSLKUGRBSA-N
XLogP3.67
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55321964
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 43050802
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 28887757
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565638
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate
CID 43031932
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(2,4-dichlorophenyl)acetate
CID 46824122
2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8844031
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate
CID 51928841
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841878
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 55546332
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 55389896

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 55927123) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is Cc1ccc(-c2nnc(C(C)OC(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is DYTXQSMUIAJYBZ-LSLKUGRBSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c1-12-4-6-15(7-5-12)19-23-22-18(29-19)14(3)28-20(25)13(2)24-30(26,27)17-10-8-16(21)9-11-17/h4-11,13-14,24H,1-3H3/t13-,14?/m0/s1.
What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 449.92 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55927123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).