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

C31H31ClN8O3S — CID 90071489

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

(2S,4S)-4-[4-(benzenesulfinyl)piperazin-1-yl]-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylpyrrolidine-2-carboxamide (PubChem CID 90071489) has the molecular formula C31H31ClN8O3S and a molecular weight of 631.16 g/mol. Its IUPAC name is (2S,4S)-4-[4-(benzenesulfinyl)piperazin-1-yl]-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-[4-(benzenesulfinyl)piperazin-1-yl]-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylpyrrolidine-2-carboxamide
• PubChem CID: 90071489
• Molecular Formula: C31H31ClN8O3S
• Molecular Weight: 631.16 g/mol
• Exact Mass: 630.19
• IUPAC Name: (2S,4S)-4-[4-(benzenesulfinyl)piperazin-1-yl]-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylpyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccccc1)[C@@H]1C[C@H](N2CCN(S(=O)c3ccccc3)CC2)CN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C31H31ClN8O3S/c32-24-12-13-28(40-22-33-35-36-40)23(19-24)11-14-30(41)39-21-26(20-29(39)31(42)34-25-7-3-1-4-8-25)37-15-17-38(18-16-37)44(43)27-9-5-2-6-10-27/h1-14,19,22,26,29H,15-18,20-21H2,(H,34,42)/b14-11+/t26-,29-,44?/m0/s1
• InChIKey: NOTNUZBMRQUCON-QFZHPAHVSA-N
• XLogP: 3.28
• TPSA: 116.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.16
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-4-[4-(benzenesulfinyl)piperazin-1-yl]-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylpyrrolidine-2-carboxamide (CID 90071489) is (2S,4S)-4-[4-(benzenesulfinyl)piperazin-1-yl]-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-4-[4-(benzenesulfinyl)piperazin-1-yl]-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylpyrrolidine-2-carboxamide is O=C(Nc1ccccc1)[C@@H]1C[C@H](N2CCN(S(=O)c3ccccc3)CC2)CN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.

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

The InChIKey is NOTNUZBMRQUCON-QFZHPAHVSA-N. The full InChI is InChI=1S/C31H31ClN8O3S/c32-24-12-13-28(40-22-33-35-36-40)23(19-24)11-14-30(41)39-21-26(20-29(39)31(42)34-25-7-3-1-4-8-25)37-15-17-38(18-16-37)44(43)27-9-5-2-6-10-27/h1-14,19,22,26,29H,15-18,20-21H2,(H,34,42)/b14-11+/t26-,29-,44?/m0/s1.

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

(2S,4S)-4-[4-(benzenesulfinyl)piperazin-1-yl]-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylpyrrolidine-2-carboxamide has a molecular weight of 631.16 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[4-(benzenesulfinyl)piperazin-1-yl]-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 90071489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).