(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide

C23H28N6O3S2 — CID 95042313

About (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 95042313) has the molecular formula C23H28N6O3S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 95042313
• Molecular Formula: C23H28N6O3S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.17
• IUPAC Name: (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCCN1CCN(c2ccccc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12
• InChI: InChI=1S/C23H28N6O3S2/c30-23(24-11-13-27-14-16-28(17-15-27)18-6-2-1-3-7-18)20-9-5-12-29(20)34(31,32)21-10-4-8-19-22(21)26-33-25-19/h1-4,6-8,10,20H,5,9,11-17H2,(H,24,30)/t20-/m0/s1
• InChIKey: HJXQDUIFMFOKNL-FQEVSTJZSA-N
• XLogP: 1.78
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide (CID 95042313) is (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide is O=C(NCCN1CCN(c2ccccc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12.

What is the InChIKey of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is HJXQDUIFMFOKNL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N6O3S2/c30-23(24-11-13-27-14-16-28(17-15-27)18-6-2-1-3-7-18)20-9-5-12-29(20)34(31,32)21-10-4-8-19-22(21)26-33-25-19/h1-4,6-8,10,20H,5,9,11-17H2,(H,24,30)/t20-/m0/s1.

What are the key properties of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide?

(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 500.65 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 95042313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).