1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine

C11H11Cl2N3O3S — CID 3905954

IUPAC1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCC(N)c1nnc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C11H11Cl2N3O3S/c1-6(14)10-15-16-11(19-10)20(17,18)5-7-2-3-8(12)9(13)4-7/h2-4,6H,5,14H2,1H3
InChIKeyAKQZGQXLYCVOPS-UHFFFAOYSA-N
MW336.20 g/mol
LogP2.37
Rot. Bonds4

About 1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine

1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 3905954) has the molecular formula C11H11Cl2N3O3S and a molecular weight of 336.20 g/mol. Its IUPAC name is 1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID3905954
Molecular FormulaC11H11Cl2N3O3S
Molecular Weight336.20 g/mol
Exact Mass334.99
IUPAC Name1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCC(N)c1nnc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C11H11Cl2N3O3S/c1-6(14)10-15-16-11(19-10)20(17,18)5-7-2-3-8(12)9(13)4-7/h2-4,6H,5,14H2,1H3
InChIKeyAKQZGQXLYCVOPS-UHFFFAOYSA-N
XLogP2.37
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine (CID 3905954) is 1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine is CC(N)c1nnc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is AKQZGQXLYCVOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O3S/c1-6(14)10-15-16-11(19-10)20(17,18)5-7-2-3-8(12)9(13)4-7/h2-4,6H,5,14H2,1H3.
What are the key properties of 1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine?
1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 336.20 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 3905954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).