3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide

C29H29N5O8S — CID 23017405

About 3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide

3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide (PubChem CID 23017405) has the molecular formula C29H29N5O8S and a molecular weight of 607.65 g/mol. Its IUPAC name is 3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide
• PubChem CID: 23017405
• Molecular Formula: C29H29N5O8S
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.17
• IUPAC Name: 3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide
• SMILES: COc1cccc(C(=O)NCCOc2cc(Cn3cccn3)ccc2CCC(=O)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C29H29N5O8S/c1-41-25-7-2-5-23(18-25)29(36)30-14-16-42-27-17-21(20-33-15-4-13-31-33)9-10-22(27)11-12-28(35)32-43(39,40)26-8-3-6-24(19-26)34(37)38/h2-10,13,15,17-19H,11-12,14,16,20H2,1H3,(H,30,36)(H,32,35)
• InChIKey: CQKAITCJPBUCGH-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 171.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide?

The IUPAC name of 3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide (CID 23017405) is 3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide?

The canonical SMILES for 3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide is COc1cccc(C(=O)NCCOc2cc(Cn3cccn3)ccc2CCC(=O)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of 3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide?

The InChIKey is CQKAITCJPBUCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O8S/c1-41-25-7-2-5-23(18-25)29(36)30-14-16-42-27-17-21(20-33-15-4-13-31-33)9-10-22(27)11-12-28(35)32-43(39,40)26-8-3-6-24(19-26)34(37)38/h2-10,13,15,17-19H,11-12,14,16,20H2,1H3,(H,30,36)(H,32,35).

What are the key properties of 3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide?

3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide has a molecular weight of 607.65 g/mol, XLogP of 3.09, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide is sourced from PubChem (CID 23017405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).