N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide

C30H31N3O4S — CID 137168132

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (PubChem CID 137168132) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
• PubChem CID: 137168132
• Molecular Formula: C30H31N3O4S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
• SMILES: Cc1ccc(CN(CC(=O)N/N=C/c2c(O)ccc3ccccc23)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
• InChI: InChI=1S/C30H31N3O4S/c1-20-9-11-24(12-10-20)18-33(38(36,37)30-22(3)15-21(2)16-23(30)4)19-29(35)32-31-17-27-26-8-6-5-7-25(26)13-14-28(27)34/h5-17,34H,18-19H2,1-4H3,(H,32,35)/b31-17+
• InChIKey: FIPKJODIRBCEHR-KBVAKVRCSA-N
• XLogP: 5.12
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (CID 137168132) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.

What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is Cc1ccc(CN(CC(=O)N/N=C/c2c(O)ccc3ccccc23)S(=O)(=O)c2c(C)cc(C)cc2C)cc1.

What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The InChIKey is FIPKJODIRBCEHR-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-20-9-11-24(12-10-20)18-33(38(36,37)30-22(3)15-21(2)16-23(30)4)19-29(35)32-31-17-27-26-8-6-5-7-25(26)13-14-28(27)34/h5-17,34H,18-19H2,1-4H3,(H,32,35)/b31-17+.

What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide has a molecular weight of 529.66 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 137168132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).