N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

C23H30N4O7S — CID 132680853

About N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 132680853) has the molecular formula C23H30N4O7S and a molecular weight of 506.58 g/mol. Its IUPAC name is N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
• PubChem CID: 132680853
• Molecular Formula: C23H30N4O7S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
• SMILES: CCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C23H30N4O7S/c1-6-24-23(29)17(3)25(14-18-10-8-7-9-16(18)2)22(28)15-26(35(5,32)33)20-13-19(27(30)31)11-12-21(20)34-4/h7-13,17H,6,14-15H2,1-5H3,(H,24,29)
• InChIKey: RNMHFPVEFIMCHT-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	2.23
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 N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?

The IUPAC name of N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 132680853) is N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

What is the SMILES notation for N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?

The canonical SMILES for N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is CCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.

What is the InChIKey of N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?

The InChIKey is RNMHFPVEFIMCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O7S/c1-6-24-23(29)17(3)25(14-18-10-8-7-9-16(18)2)22(28)15-26(35(5,32)33)20-13-19(27(30)31)11-12-21(20)34-4/h7-13,17H,6,14-15H2,1-5H3,(H,24,29).

What are the key properties of N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?

N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 506.58 g/mol, XLogP of 2.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132680853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).