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

C21H22BrN5O4S2 — CID 17193848

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

3-bromo-N-[2-[5-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (PubChem CID 17193848) has the molecular formula C21H22BrN5O4S2 and a molecular weight of 552.48 g/mol. Its IUPAC name is 3-bromo-N-[2-[5-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[5-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
• PubChem CID: 17193848
• Molecular Formula: C21H22BrN5O4S2
• Molecular Weight: 552.48 g/mol
• Exact Mass: 551.03
• IUPAC Name: 3-bromo-N-[2-[5-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
• SMILES: Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(CCNC(=O)c3cccc(Br)c3)s2)cc1
• InChI: InChI=1S/C21H22BrN5O4S2/c1-14-5-7-17(8-6-14)33(30,31)24-12-9-18(28)25-21-27-26-19(32-21)10-11-23-20(29)15-3-2-4-16(22)13-15/h2-8,13,24H,9-12H2,1H3,(H,23,29)(H,25,27,28)
• InChIKey: HMHRHSAPMDBGHY-UHFFFAOYSA-N
• XLogP: 2.89
• 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	552.48
LogP ≤ 5	2.89
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-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?

The IUPAC name of 3-bromo-N-[2-[5-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (CID 17193848) is 3-bromo-N-[2-[5-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.

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

The canonical SMILES for 3-bromo-N-[2-[5-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(CCNC(=O)c3cccc(Br)c3)s2)cc1.

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

The InChIKey is HMHRHSAPMDBGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O4S2/c1-14-5-7-17(8-6-14)33(30,31)24-12-9-18(28)25-21-27-26-19(32-21)10-11-23-20(29)15-3-2-4-16(22)13-15/h2-8,13,24H,9-12H2,1H3,(H,23,29)(H,25,27,28).

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

3-bromo-N-[2-[5-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide has a molecular weight of 552.48 g/mol, XLogP of 2.89, 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-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17193848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).