5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide

C33H31ClF2IN3O6S — CID 12050379

About 5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide

5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide (PubChem CID 12050379) has the molecular formula C33H31ClF2IN3O6S and a molecular weight of 798.05 g/mol. Its IUPAC name is 5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide.

Molecular Properties

• Compound Name: 5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
• PubChem CID: 12050379
• Molecular Formula: C33H31ClF2IN3O6S
• Molecular Weight: 798.05 g/mol
• Exact Mass: 797.06
• IUPAC Name: 5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C(=O)NOCC3CC3)c(Nc3ccc(I)cc3Cl)c(F)c2F)cc1
• InChI: InChI=1S/C33H31ClF2IN3O6S/c1-44-24-10-5-20(6-11-24)17-40(18-21-7-12-25(45-2)13-8-21)47(42,43)29-16-26(33(41)39-46-19-22-3-4-22)32(31(36)30(29)35)38-28-14-9-23(37)15-27(28)34/h5-16,22,38H,3-4,17-19H2,1-2H3,(H,39,41)
• InChIKey: NHGOSQPHRHFBLS-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.05
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
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 5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide?

The IUPAC name of 5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide (CID 12050379) is 5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide.

What is the SMILES notation for 5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide?

The canonical SMILES for 5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C(=O)NOCC3CC3)c(Nc3ccc(I)cc3Cl)c(F)c2F)cc1.

What is the InChIKey of 5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide?

The InChIKey is NHGOSQPHRHFBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF2IN3O6S/c1-44-24-10-5-20(6-11-24)17-40(18-21-7-12-25(45-2)13-8-21)47(42,43)29-16-26(33(41)39-46-19-22-3-4-22)32(31(36)30(29)35)38-28-14-9-23(37)15-27(28)34/h5-16,22,38H,3-4,17-19H2,1-2H3,(H,39,41).

What are the key properties of 5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide?

5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide has a molecular weight of 798.05 g/mol, XLogP of 7.45, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide is sourced from PubChem (CID 12050379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).