3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide

C27H29N3O4S — CID 18907530

About 3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide

3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (PubChem CID 18907530) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
• PubChem CID: 18907530
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: 3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)C(Sc1cccc(NC(=O)CC(C)(C)C)c1)c1ccccc1
• InChI: InChI=1S/C27H29N3O4S/c1-18-15-21(30(33)34)13-14-23(18)29-26(32)25(19-9-6-5-7-10-19)35-22-12-8-11-20(16-22)28-24(31)17-27(2,3)4/h5-16,25H,17H2,1-4H3,(H,28,31)(H,29,32)
• InChIKey: RYUGKGRXHCAWNU-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?

The IUPAC name of 3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (CID 18907530) is 3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.

What is the SMILES notation for 3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?

The canonical SMILES for 3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(Sc1cccc(NC(=O)CC(C)(C)C)c1)c1ccccc1.

What is the InChIKey of 3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?

The InChIKey is RYUGKGRXHCAWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-18-15-21(30(33)34)13-14-23(18)29-26(32)25(19-9-6-5-7-10-19)35-22-12-8-11-20(16-22)28-24(31)17-27(2,3)4/h5-16,25H,17H2,1-4H3,(H,28,31)(H,29,32).

What are the key properties of 3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?

3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide has a molecular weight of 491.61 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 18907530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).