3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide

C20H19Br2N5O4S2 — CID 17193876

About 3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide

3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (PubChem CID 17193876) has the molecular formula C20H19Br2N5O4S2 and a molecular weight of 617.35 g/mol. Its IUPAC name is 3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
• PubChem CID: 17193876
• Molecular Formula: C20H19Br2N5O4S2
• Molecular Weight: 617.35 g/mol
• Exact Mass: 614.92
• IUPAC Name: 3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
• SMILES: O=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1nnc(CCNC(=O)c2cccc(Br)c2)s1
• InChI: InChI=1S/C20H19Br2N5O4S2/c21-14-4-6-16(7-5-14)33(30,31)24-11-8-17(28)25-20-27-26-18(32-20)9-10-23-19(29)13-2-1-3-15(22)12-13/h1-7,12,24H,8-11H2,(H,23,29)(H,25,27,28)
• InChIKey: HWRKJALEHWLBNF-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 130.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.35
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?

The IUPAC name of 3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (CID 17193876) is 3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.

What is the SMILES notation for 3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?

The canonical SMILES for 3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is O=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1nnc(CCNC(=O)c2cccc(Br)c2)s1.

What is the InChIKey of 3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?

The InChIKey is HWRKJALEHWLBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2N5O4S2/c21-14-4-6-16(7-5-14)33(30,31)24-11-8-17(28)25-20-27-26-18(32-20)9-10-23-19(29)13-2-1-3-15(22)12-13/h1-7,12,24H,8-11H2,(H,23,29)(H,25,27,28).

What are the key properties of 3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?

3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide has a molecular weight of 617.35 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17193876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).