N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide

C25H32Cl2N4O7S — CID 132636166

About N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide (PubChem CID 132636166) has the molecular formula C25H32Cl2N4O7S and a molecular weight of 603.53 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
• PubChem CID: 132636166
• Molecular Formula: C25H32Cl2N4O7S
• Molecular Weight: 603.53 g/mol
• Exact Mass: 602.14
• IUPAC Name: N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C25H32Cl2N4O7S/c1-7-20(24(33)28-25(2,3)4)29(14-17-18(26)9-8-10-19(17)27)23(32)15-30(39(6,36)37)21-13-16(31(34)35)11-12-22(21)38-5/h8-13,20H,7,14-15H2,1-6H3,(H,28,33)
• InChIKey: CBYXIFZIRBRWJH-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.53
LogP ≤ 5	4.40
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-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

The IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide (CID 132636166) is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide.

What is the SMILES notation for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

The canonical SMILES for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.

What is the InChIKey of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

The InChIKey is CBYXIFZIRBRWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N4O7S/c1-7-20(24(33)28-25(2,3)4)29(14-17-18(26)9-8-10-19(17)27)23(32)15-30(39(6,36)37)21-13-16(31(34)35)11-12-22(21)38-5/h8-13,20H,7,14-15H2,1-6H3,(H,28,33).

What are the key properties of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide?

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide has a molecular weight of 603.53 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132636166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).