2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide

C27H37N5O6S — CID 123326688

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide (PubChem CID 123326688) has the molecular formula C27H37N5O6S and a molecular weight of 559.69 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide
• PubChem CID: 123326688
• Molecular Formula: C27H37N5O6S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.25
• IUPAC Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide
• SMILES: COc1ccc(CC(=O)N/C(N)=N/C(CC2CCCCC2)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1OC
• InChI: InChI=1S/C27H37N5O6S/c1-37-23-13-10-20(15-24(23)38-2)16-25(33)32-27(28)31-22(14-18-6-4-3-5-7-18)26(34)30-17-19-8-11-21(12-9-19)39(29,35)36/h8-13,15,18,22H,3-7,14,16-17H2,1-2H3,(H,30,34)(H2,29,35,36)(H3,28,31,32,33)
• InChIKey: MSCSRDACRDKLLI-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 175.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide?

The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide (CID 123326688) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide.

What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide?

The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide is COc1ccc(CC(=O)N/C(N)=N/C(CC2CCCCC2)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1OC.

What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide?

The InChIKey is MSCSRDACRDKLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O6S/c1-37-23-13-10-20(15-24(23)38-2)16-25(33)32-27(28)31-22(14-18-6-4-3-5-7-18)26(34)30-17-19-8-11-21(12-9-19)39(29,35)36/h8-13,15,18,22H,3-7,14,16-17H2,1-2H3,(H,30,34)(H2,29,35,36)(H3,28,31,32,33).

What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide?

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide has a molecular weight of 559.69 g/mol, XLogP of 1.98, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide is sourced from PubChem (CID 123326688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).