2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide

C26H29N3O7S — CID 30227302

About 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide (PubChem CID 30227302) has the molecular formula C26H29N3O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
• PubChem CID: 30227302
• Molecular Formula: C26H29N3O7S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.17
• IUPAC Name: 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
• SMILES: CC[C@@H](NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(OC)cc1
• InChI: InChI=1S/C26H29N3O7S/c1-5-24(19-7-11-21(35-3)12-8-19)27-26(30)17-28(20-9-13-22(36-4)14-10-20)37(33,34)23-15-6-18(2)25(16-23)29(31)32/h6-16,24H,5,17H2,1-4H3,(H,27,30)/t24-/m1/s1
• InChIKey: KVXDAIMSASBKQE-XMMPIXPASA-N
• XLogP: 4.38
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide?

The IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide (CID 30227302) is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide.

What is the SMILES notation for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide?

The canonical SMILES for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide is CC[C@@H](NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(OC)cc1.

What is the InChIKey of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide?

The InChIKey is KVXDAIMSASBKQE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29N3O7S/c1-5-24(19-7-11-21(35-3)12-8-19)27-26(30)17-28(20-9-13-22(36-4)14-10-20)37(33,34)23-15-6-18(2)25(16-23)29(31)32/h6-16,24H,5,17H2,1-4H3,(H,27,30)/t24-/m1/s1.

What are the key properties of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide?

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide has a molecular weight of 527.60 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide is sourced from PubChem (CID 30227302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).