(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

C19H18ClN3O6S — CID 4550617

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESCC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C19H18ClN3O6S/c1-12(24)17(23-30(26,27)15-9-7-14(20)8-10-15)19(25)28-11-16-21-22-18(29-16)13-5-3-2-4-6-13/h2-10,12,17,23-24H,11H2,1H3
InChIKeyRQPJBTONBURBMQ-UHFFFAOYSA-N
MW451.89 g/mol
LogP2.16
Rot. Bonds8

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (PubChem CID 4550617) has the molecular formula C19H18ClN3O6S and a molecular weight of 451.89 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
PubChem CID4550617
Molecular FormulaC19H18ClN3O6S
Molecular Weight451.89 g/mol
Exact Mass451.06
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESCC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C19H18ClN3O6S/c1-12(24)17(23-30(26,27)15-9-7-14(20)8-10-15)19(25)28-11-16-21-22-18(29-16)13-5-3-2-4-6-13/h2-10,12,17,23-24H,11H2,1H3
InChIKeyRQPJBTONBURBMQ-UHFFFAOYSA-N
XLogP2.16
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (CID 4550617) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The InChIKey is RQPJBTONBURBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O6S/c1-12(24)17(23-30(26,27)15-9-7-14(20)8-10-15)19(25)28-11-16-21-22-18(29-16)13-5-3-2-4-6-13/h2-10,12,17,23-24H,11H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate has a molecular weight of 451.89 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is sourced from PubChem (CID 4550617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).