2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide

C28H31BrN4O6S — CID 133145846

About 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 133145846) has the molecular formula C28H31BrN4O6S and a molecular weight of 631.55 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
• PubChem CID: 133145846
• Molecular Formula: C28H31BrN4O6S
• Molecular Weight: 631.55 g/mol
• Exact Mass: 630.11
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
• SMILES: CC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H31BrN4O6S/c1-20(27(35)30-28(2,3)4)31(18-21-9-8-10-22(29)17-21)26(34)19-32(23-13-15-24(16-14-23)33(36)37)40(38,39)25-11-6-5-7-12-25/h5-17,20H,18-19H2,1-4H3,(H,30,35)
• InChIKey: KVNVRRDIKMSUAT-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.55
LogP ≤ 5	4.88
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-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide (CID 133145846) is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide?

The InChIKey is KVNVRRDIKMSUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O6S/c1-20(27(35)30-28(2,3)4)31(18-21-9-8-10-22(29)17-21)26(34)19-32(23-13-15-24(16-14-23)33(36)37)40(38,39)25-11-6-5-7-12-25/h5-17,20H,18-19H2,1-4H3,(H,30,35).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide?

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 631.55 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133145846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).