N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide

C29H34N4O7S2 — CID 4265009

About N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide

N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 4265009) has the molecular formula C29H34N4O7S2 and a molecular weight of 614.75 g/mol. Its IUPAC name is N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
• PubChem CID: 4265009
• Molecular Formula: C29H34N4O7S2
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.19
• IUPAC Name: N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
• SMILES: COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc2N2CCCC2)cc1
• InChI: InChI=1S/C29H34N4O7S2/c1-21-5-6-22(19-27(21)42(37,38)33-15-17-40-18-16-33)29(34)30-24-9-12-26(32-13-3-4-14-32)28(20-24)41(35,36)31-23-7-10-25(39-2)11-8-23/h5-12,19-20,31H,3-4,13-18H2,1-2H3,(H,30,34)
• InChIKey: PWXPZDUSENSITN-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?

The IUPAC name of N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide (CID 4265009) is N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide.

What is the SMILES notation for N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?

The canonical SMILES for N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide is COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc2N2CCCC2)cc1.

What is the InChIKey of N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?

The InChIKey is PWXPZDUSENSITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O7S2/c1-21-5-6-22(19-27(21)42(37,38)33-15-17-40-18-16-33)29(34)30-24-9-12-26(32-13-3-4-14-32)28(20-24)41(35,36)31-23-7-10-25(39-2)11-8-23/h5-12,19-20,31H,3-4,13-18H2,1-2H3,(H,30,34).

What are the key properties of N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?

N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 614.75 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 4265009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).