2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

C29H29N5O5S2 — CID 124544400

About 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (PubChem CID 124544400) has the molecular formula C29H29N5O5S2 and a molecular weight of 591.72 g/mol. Its IUPAC name is 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
• PubChem CID: 124544400
• Molecular Formula: C29H29N5O5S2
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.16
• IUPAC Name: 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
• SMILES: Cc1c(N(CC(=O)N/N=C\c2cccc(OC3CSC3)c2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C29H29N5O5S2/c1-21-28(29(36)34(32(21)2)23-11-5-3-6-12-23)33(41(37,38)26-14-7-4-8-15-26)18-27(35)31-30-17-22-10-9-13-24(16-22)39-25-19-40-20-25/h3-17,25H,18-20H2,1-2H3,(H,31,35)/b30-17-
• InChIKey: HOTHUWKEWALODY-LQNQUEJISA-N
• XLogP: 3.32
• TPSA: 115.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
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 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (CID 124544400) is 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is Cc1c(N(CC(=O)N/N=C\c2cccc(OC3CSC3)c2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?

The InChIKey is HOTHUWKEWALODY-LQNQUEJISA-N. The full InChI is InChI=1S/C29H29N5O5S2/c1-21-28(29(36)34(32(21)2)23-11-5-3-6-12-23)33(41(37,38)26-14-7-4-8-15-26)18-27(35)31-30-17-22-10-9-13-24(16-22)39-25-19-40-20-25/h3-17,25H,18-20H2,1-2H3,(H,31,35)/b30-17-.

What are the key properties of 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?

2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide has a molecular weight of 591.72 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 124544400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).