2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C30H35Br2N3O5S — CID 133211404

About 2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 133211404) has the molecular formula C30H35Br2N3O5S and a molecular weight of 709.50 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 133211404
• Molecular Formula: C30H35Br2N3O5S
• Molecular Weight: 709.50 g/mol
• Exact Mass: 707.07
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C30H35Br2N3O5S/c1-5-40-27-13-11-26(12-14-27)35(41(38,39)28-15-9-24(31)10-16-28)20-29(36)34(19-23-7-6-8-25(32)17-23)22(4)30(37)33-18-21(2)3/h6-17,21-22H,5,18-20H2,1-4H3,(H,33,37)
• InChIKey: ZQELECGERXDPQR-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.50
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 133211404) is 2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is ZQELECGERXDPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Br2N3O5S/c1-5-40-27-13-11-26(12-14-27)35(41(38,39)28-15-9-24(31)10-16-28)20-29(36)34(19-23-7-6-8-25(32)17-23)22(4)30(37)33-18-21(2)3/h6-17,21-22H,5,18-20H2,1-4H3,(H,33,37).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 709.50 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 133211404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).