2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole

C22H20Cl2N4O8S3 — CID 139232955

IUPAC2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1ccc(Cl)cc1)Cc1nnc(CS(=O)(=O)Cc2nnc(CS(=O)(=O)Cc3ccc(Cl)cc3)o2)o1
InChIInChI=1S/C22H20Cl2N4O8S3/c23-17-5-1-15(2-6-17)9-37(29,30)11-19-25-27-21(35-19)13-39(33,34)14-22-28-26-20(36-22)12-38(31,32)10-16-3-7-18(24)8-4-16/h1-8H,9-14H2
InChIKeyOGTJUCMRCVGPPM-UHFFFAOYSA-N
MW635.53 g/mol
LogP3.10
Rot. Bonds12

About 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole

2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole (PubChem CID 139232955) has the molecular formula C22H20Cl2N4O8S3 and a molecular weight of 635.53 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole
PubChem CID139232955
Molecular FormulaC22H20Cl2N4O8S3
Molecular Weight635.53 g/mol
Exact Mass633.98
IUPAC Name2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1ccc(Cl)cc1)Cc1nnc(CS(=O)(=O)Cc2nnc(CS(=O)(=O)Cc3ccc(Cl)cc3)o2)o1
InChIInChI=1S/C22H20Cl2N4O8S3/c23-17-5-1-15(2-6-17)9-37(29,30)11-19-25-27-21(35-19)13-39(33,34)14-22-28-26-20(36-22)12-38(31,32)10-16-3-7-18(24)8-4-16/h1-8H,9-14H2
InChIKeyOGTJUCMRCVGPPM-UHFFFAOYSA-N
XLogP3.10
TPSA180.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.53
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole (CID 139232955) is 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole is O=S(=O)(Cc1ccc(Cl)cc1)Cc1nnc(CS(=O)(=O)Cc2nnc(CS(=O)(=O)Cc3ccc(Cl)cc3)o2)o1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole?
The InChIKey is OGTJUCMRCVGPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O8S3/c23-17-5-1-15(2-6-17)9-37(29,30)11-19-25-27-21(35-19)13-39(33,34)14-22-28-26-20(36-22)12-38(31,32)10-16-3-7-18(24)8-4-16/h1-8H,9-14H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole has a molecular weight of 635.53 g/mol, XLogP of 3.10, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-[[5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 139232955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).