(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C39H38BrN3O5S — CID 100527491

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100527491) has the molecular formula C39H38BrN3O5S and a molecular weight of 740.72 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100527491
• Molecular Formula: C39H38BrN3O5S
• Molecular Weight: 740.72 g/mol
• Exact Mass: 739.17
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C39H38BrN3O5S/c1-29(2)41-39(45)37(26-30-12-6-3-7-13-30)42(27-31-18-20-32(40)21-19-31)38(44)28-43(49(46,47)36-16-10-5-11-17-36)33-22-24-35(25-23-33)48-34-14-8-4-9-15-34/h3-25,29,37H,26-28H2,1-2H3,(H,41,45)/t37-/m0/s1
• InChIKey: SUZYIIGJNAUJNH-QNGWXLTQSA-N
• XLogP: 7.60
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.72
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100527491) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is SUZYIIGJNAUJNH-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H38BrN3O5S/c1-29(2)41-39(45)37(26-30-12-6-3-7-13-30)42(27-31-18-20-32(40)21-19-31)38(44)28-43(49(46,47)36-16-10-5-11-17-36)33-22-24-35(25-23-33)48-34-14-8-4-9-15-34/h3-25,29,37H,26-28H2,1-2H3,(H,41,45)/t37-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 740.72 g/mol, XLogP of 7.60, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100527491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).