(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide

C25H28ClN9O4S — CID 90024025

About (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide (PubChem CID 90024025) has the molecular formula C25H28ClN9O4S and a molecular weight of 586.08 g/mol. Its IUPAC name is (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 90024025
• Molecular Formula: C25H28ClN9O4S
• Molecular Weight: 586.08 g/mol
• Exact Mass: 585.17
• IUPAC Name: (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide
• SMILES: NS(=O)(=O)N1CCN([C@H]2C[C@@H](C(=O)Nc3ccccc3)N(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2)CC1
• InChI: InChI=1S/C25H28ClN9O4S/c26-19-7-8-22(35-17-28-30-31-35)18(14-19)6-9-24(36)34-16-21(32-10-12-33(13-11-32)40(27,38)39)15-23(34)25(37)29-20-4-2-1-3-5-20/h1-9,14,17,21,23H,10-13,15-16H2,(H,29,37)(H2,27,38,39)/b9-6+/t21-,23-/m0/s1
• InChIKey: OKASVEHCMCTBOC-BASMTRSQSA-N
• XLogP: 0.76
• TPSA: 159.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.08
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide (CID 90024025) is (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide is NS(=O)(=O)N1CCN([C@H]2C[C@@H](C(=O)Nc3ccccc3)N(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2)CC1.

What is the InChIKey of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is OKASVEHCMCTBOC-BASMTRSQSA-N. The full InChI is InChI=1S/C25H28ClN9O4S/c26-19-7-8-22(35-17-28-30-31-35)18(14-19)6-9-24(36)34-16-21(32-10-12-33(13-11-32)40(27,38)39)15-23(34)25(37)29-20-4-2-1-3-5-20/h1-9,14,17,21,23H,10-13,15-16H2,(H,29,37)(H2,27,38,39)/b9-6+/t21-,23-/m0/s1.

What are the key properties of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 586.08 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 90024025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).