2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide

C35H38N6O14S2 — CID 43891798

About 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide

2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide (PubChem CID 43891798) has the molecular formula C35H38N6O14S2 and a molecular weight of 830.85 g/mol. Its IUPAC name is 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide
• PubChem CID: 43891798
• Molecular Formula: C35H38N6O14S2
• Molecular Weight: 830.85 g/mol
• Exact Mass: 830.19
• IUPAC Name: 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide
• SMILES: COc1ccc(N(CC(=O)NCC(C)NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
• InChI: InChI=1S/C35H38N6O14S2/c1-23(37-35(43)22-39(27-17-15-25(53-3)19-31(27)55-5)57(50,51)33-13-9-7-11-29(33)41(46)47)20-36-34(42)21-38(26-16-14-24(52-2)18-30(26)54-4)56(48,49)32-12-8-6-10-28(32)40(44)45/h6-19,23H,20-22H2,1-5H3,(H,36,42)(H,37,43)
• InChIKey: CFHGIDJAZJOLRD-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 256.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.85
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide?

The IUPAC name of 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide (CID 43891798) is 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide.

What is the SMILES notation for 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide?

The canonical SMILES for 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide is COc1ccc(N(CC(=O)NCC(C)NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1.

What is the InChIKey of 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide?

The InChIKey is CFHGIDJAZJOLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O14S2/c1-23(37-35(43)22-39(27-17-15-25(53-3)19-31(27)55-5)57(50,51)33-13-9-7-11-29(33)41(46)47)20-36-34(42)21-38(26-16-14-24(52-2)18-30(26)54-4)56(48,49)32-12-8-6-10-28(32)40(44)45/h6-19,23H,20-22H2,1-5H3,(H,36,42)(H,37,43).

What are the key properties of 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide?

2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide has a molecular weight of 830.85 g/mol, XLogP of 3.25, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide is sourced from PubChem (CID 43891798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).