2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide

C21H24Cl2N4O7S — CID 132687404

About 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide

2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132687404) has the molecular formula C21H24Cl2N4O7S and a molecular weight of 547.42 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
• PubChem CID: 132687404
• Molecular Formula: C21H24Cl2N4O7S
• Molecular Weight: 547.42 g/mol
• Exact Mass: 546.07
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
• SMILES: CNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C21H24Cl2N4O7S/c1-13(21(29)24-2)25(11-14-5-7-16(22)17(23)9-14)20(28)12-26(35(4,32)33)18-10-15(27(30)31)6-8-19(18)34-3/h5-10,13H,11-12H2,1-4H3,(H,24,29)
• InChIKey: VOWWMTFBBAGZET-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.42
LogP ≤ 5	2.84
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-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide (CID 132687404) is 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide.

What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.

What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?

The InChIKey is VOWWMTFBBAGZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O7S/c1-13(21(29)24-2)25(11-14-5-7-16(22)17(23)9-14)20(28)12-26(35(4,32)33)18-10-15(27(30)31)6-8-19(18)34-3/h5-10,13H,11-12H2,1-4H3,(H,24,29).

What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?

2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 547.42 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132687404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).