2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

C28H30Cl2N4O6S — CID 132639413

About 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132639413) has the molecular formula C28H30Cl2N4O6S and a molecular weight of 621.54 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
• PubChem CID: 132639413
• Molecular Formula: C28H30Cl2N4O6S
• Molecular Weight: 621.54 g/mol
• Exact Mass: 620.13
• IUPAC Name: 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C28H30Cl2N4O6S/c1-4-31-28(36)26(15-20-9-6-5-7-10-20)32(17-22-23(29)11-8-12-24(22)30)27(35)18-33(41(3,39)40)25-16-21(34(37)38)14-13-19(25)2/h5-14,16,26H,4,15,17-18H2,1-3H3,(H,31,36)
• InChIKey: DKRFCMGGEQGCFV-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.54
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132639413) is 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.

What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The InChIKey is DKRFCMGGEQGCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O6S/c1-4-31-28(36)26(15-20-9-6-5-7-10-20)32(17-22-23(29)11-8-12-24(22)30)27(35)18-33(41(3,39)40)25-16-21(34(37)38)14-13-19(25)2/h5-14,16,26H,4,15,17-18H2,1-3H3,(H,31,36).

What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 621.54 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132639413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).