(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide

C28H26N4O6S2 — CID 137107721

About (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide

(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide (PubChem CID 137107721) has the molecular formula C28H26N4O6S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide
• PubChem CID: 137107721
• Molecular Formula: C28H26N4O6S2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.13
• IUPAC Name: (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide
• SMILES: O=C(N/N=C\c1c(O)ccc2ccccc12)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H26N4O6S2/c33-27-16-15-21-9-7-8-14-24(21)25(27)19-29-30-28(34)26-20-31(39(35,36)22-10-3-1-4-11-22)17-18-32(26)40(37,38)23-12-5-2-6-13-23/h1-16,19,26,33H,17-18,20H2,(H,30,34)/b29-19-/t26-/m0/s1
• InChIKey: XLHIZRDLUUDWBZ-BELHPSACSA-N
• XLogP: 2.76
• TPSA: 136.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide?

The IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide (CID 137107721) is (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide?

The canonical SMILES for (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide is O=C(N/N=C\c1c(O)ccc2ccccc12)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide?

The InChIKey is XLHIZRDLUUDWBZ-BELHPSACSA-N. The full InChI is InChI=1S/C28H26N4O6S2/c33-27-16-15-21-9-7-8-14-24(21)25(27)19-29-30-28(34)26-20-31(39(35,36)22-10-3-1-4-11-22)17-18-32(26)40(37,38)23-12-5-2-6-13-23/h1-16,19,26,33H,17-18,20H2,(H,30,34)/b29-19-/t26-/m0/s1.

What are the key properties of (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide?

(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide has a molecular weight of 578.67 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide is sourced from PubChem (CID 137107721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).