N-[2-[5-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide

C21H22ClN5O5S2 — CID 17225799

About N-[2-[5-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide

N-[2-[5-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide (PubChem CID 17225799) has the molecular formula C21H22ClN5O5S2 and a molecular weight of 524.02 g/mol. Its IUPAC name is N-[2-[5-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[5-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
• PubChem CID: 17225799
• Molecular Formula: C21H22ClN5O5S2
• Molecular Weight: 524.02 g/mol
• Exact Mass: 523.08
• IUPAC Name: N-[2-[5-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)NCCc2nnc(NC(=O)CCNS(=O)(=O)c3ccc(Cl)cc3)s2)c1
• InChI: InChI=1S/C21H22ClN5O5S2/c1-32-16-4-2-3-14(13-16)20(29)23-11-10-19-26-27-21(33-19)25-18(28)9-12-24-34(30,31)17-7-5-15(22)6-8-17/h2-8,13,24H,9-12H2,1H3,(H,23,29)(H,25,27,28)
• InChIKey: DKHKBYPQYCXNOU-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 139.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[5-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide (CID 17225799) is N-[2-[5-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide.

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

The canonical SMILES for N-[2-[5-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCc2nnc(NC(=O)CCNS(=O)(=O)c3ccc(Cl)cc3)s2)c1.

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

The InChIKey is DKHKBYPQYCXNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O5S2/c1-32-16-4-2-3-14(13-16)20(29)23-11-10-19-26-27-21(33-19)25-18(28)9-12-24-34(30,31)17-7-5-15(22)6-8-17/h2-8,13,24H,9-12H2,1H3,(H,23,29)(H,25,27,28).

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

N-[2-[5-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide has a molecular weight of 524.02 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 17225799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).