2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide

C20H18Cl2N4O4S2 — CID 17225302

About 2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide

2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (PubChem CID 17225302) has the molecular formula C20H18Cl2N4O4S2 and a molecular weight of 513.43 g/mol. Its IUPAC name is 2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
• PubChem CID: 17225302
• Molecular Formula: C20H18Cl2N4O4S2
• Molecular Weight: 513.43 g/mol
• Exact Mass: 512.01
• IUPAC Name: 2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
• SMILES: O=C(CS(=O)(=O)Cc1ccc(Cl)cc1)Nc1nnc(CCNC(=O)c2ccccc2Cl)s1
• InChI: InChI=1S/C20H18Cl2N4O4S2/c21-14-7-5-13(6-8-14)11-32(29,30)12-17(27)24-20-26-25-18(31-20)9-10-23-19(28)15-3-1-2-4-16(15)22/h1-8H,9-12H2,(H,23,28)(H,24,26,27)
• InChIKey: WWUKBSRYICMMEO-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 118.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?

The IUPAC name of 2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (CID 17225302) is 2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.

What is the SMILES notation for 2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?

The canonical SMILES for 2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is O=C(CS(=O)(=O)Cc1ccc(Cl)cc1)Nc1nnc(CCNC(=O)c2ccccc2Cl)s1.

What is the InChIKey of 2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?

The InChIKey is WWUKBSRYICMMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4S2/c21-14-7-5-13(6-8-14)11-32(29,30)12-17(27)24-20-26-25-18(31-20)9-10-23-19(28)15-3-1-2-4-16(15)22/h1-8H,9-12H2,(H,23,28)(H,24,26,27).

What are the key properties of 2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?

2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide has a molecular weight of 513.43 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17225302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).