N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide

C25H25F2IN4O5S — CID 87967029

About N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide

N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide (PubChem CID 87967029) has the molecular formula C25H25F2IN4O5S and a molecular weight of 658.47 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide
• PubChem CID: 87967029
• Molecular Formula: C25H25F2IN4O5S
• Molecular Weight: 658.47 g/mol
• Exact Mass: 658.06
• IUPAC Name: N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide
• SMILES: O=C(NOCC1CC1)c1cc(S(=O)(=O)NCc2ncccc2CCO)c(F)c(F)c1Nc1ccc(I)cc1
• InChI: InChI=1S/C25H25F2IN4O5S/c26-22-21(38(35,36)30-13-20-16(9-11-33)2-1-10-29-20)12-19(25(34)32-37-14-15-3-4-15)24(23(22)27)31-18-7-5-17(28)6-8-18/h1-2,5-8,10,12,15,30-31,33H,3-4,9,11,13-14H2,(H,32,34)
• InChIKey: QNGVYUUITXWGTL-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.47
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide?

The IUPAC name of N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide (CID 87967029) is N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide.

What is the SMILES notation for N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide?

The canonical SMILES for N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide is O=C(NOCC1CC1)c1cc(S(=O)(=O)NCc2ncccc2CCO)c(F)c(F)c1Nc1ccc(I)cc1.

What is the InChIKey of N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide?

The InChIKey is QNGVYUUITXWGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2IN4O5S/c26-22-21(38(35,36)30-13-20-16(9-11-33)2-1-10-29-20)12-19(25(34)32-37-14-15-3-4-15)24(23(22)27)31-18-7-5-17(28)6-8-18/h1-2,5-8,10,12,15,30-31,33H,3-4,9,11,13-14H2,(H,32,34).

What are the key properties of N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide?

N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide has a molecular weight of 658.47 g/mol, XLogP of 3.79, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide is sourced from PubChem (CID 87967029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).