2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide

C26H26ClF2IN4O5S — CID 22707228

About 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide

2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide (PubChem CID 22707228) has the molecular formula C26H26ClF2IN4O5S and a molecular weight of 706.94 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide
• PubChem CID: 22707228
• Molecular Formula: C26H26ClF2IN4O5S
• Molecular Weight: 706.94 g/mol
• Exact Mass: 706.03
• IUPAC Name: 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide
• SMILES: O=C(NOCC1CC1)c1cc(S(=O)(=O)N(CCCO)Cc2ccncc2)c(F)c(F)c1Nc1ccc(I)cc1Cl
• InChI: InChI=1S/C26H26ClF2IN4O5S/c27-20-12-18(30)4-5-21(20)32-25-19(26(36)33-39-15-17-2-3-17)13-22(23(28)24(25)29)40(37,38)34(10-1-11-35)14-16-6-8-31-9-7-16/h4-9,12-13,17,32,35H,1-3,10-11,14-15H2,(H,33,36)
• InChIKey: OXLHETDMSIHRST-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.94
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
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 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide?

The IUPAC name of 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide (CID 22707228) is 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide.

What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide?

The canonical SMILES for 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide is O=C(NOCC1CC1)c1cc(S(=O)(=O)N(CCCO)Cc2ccncc2)c(F)c(F)c1Nc1ccc(I)cc1Cl.

What is the InChIKey of 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide?

The InChIKey is OXLHETDMSIHRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2IN4O5S/c27-20-12-18(30)4-5-21(20)32-25-19(26(36)33-39-15-17-2-3-17)13-22(23(28)24(25)29)40(37,38)34(10-1-11-35)14-16-6-8-31-9-7-16/h4-9,12-13,17,32,35H,1-3,10-11,14-15H2,(H,33,36).

What are the key properties of 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide?

2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide has a molecular weight of 706.94 g/mol, XLogP of 5.01, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide is sourced from PubChem (CID 22707228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).