N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide

C29H23N5O5S2 — CID 6244764

About N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide

N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 6244764) has the molecular formula C29H23N5O5S2 and a molecular weight of 585.67 g/mol. Its IUPAC name is N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
• PubChem CID: 6244764
• Molecular Formula: C29H23N5O5S2
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.11
• IUPAC Name: N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
• SMILES: O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccccc1NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C29H23N5O5S2/c35-29(23-9-4-5-10-24(23)33-41(36,37)27-11-6-16-40-27)31-30-18-21-19-34(22-7-2-1-3-8-22)32-28(21)20-12-13-25-26(17-20)39-15-14-38-25/h1-13,16-19,33H,14-15H2,(H,31,35)/b30-18-
• InChIKey: KVFPSCVRSHQOHF-YKQZZPSBSA-N
• XLogP: 4.94
• TPSA: 123.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?

The IUPAC name of N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (CID 6244764) is N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.

What is the SMILES notation for N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?

The canonical SMILES for N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccccc1NS(=O)(=O)c1cccs1.

What is the InChIKey of N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?

The InChIKey is KVFPSCVRSHQOHF-YKQZZPSBSA-N. The full InChI is InChI=1S/C29H23N5O5S2/c35-29(23-9-4-5-10-24(23)33-41(36,37)27-11-6-16-40-27)31-30-18-21-19-34(22-7-2-1-3-8-22)32-28(21)20-12-13-25-26(17-20)39-15-14-38-25/h1-13,16-19,33H,14-15H2,(H,31,35)/b30-18-.

What are the key properties of N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?

N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 585.67 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 6244764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).