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

C33H33BrClN3O4S — CID 100518439

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

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100518439) has the molecular formula C33H33BrClN3O4S and a molecular weight of 683.07 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100518439
• Molecular Formula: C33H33BrClN3O4S
• Molecular Weight: 683.07 g/mol
• Exact Mass: 681.11
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H33BrClN3O4S/c1-24(2)36-33(40)31(20-25-11-5-3-6-12-25)37(22-26-13-9-14-27(34)19-26)32(39)23-38(29-16-10-15-28(35)21-29)43(41,42)30-17-7-4-8-18-30/h3-19,21,24,31H,20,22-23H2,1-2H3,(H,36,40)/t31-/m0/s1
• InChIKey: ZQTWBRRMYNMSRY-HKBQPEDESA-N
• XLogP: 6.46
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.07
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100518439) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.

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

The InChIKey is ZQTWBRRMYNMSRY-HKBQPEDESA-N. The full InChI is InChI=1S/C33H33BrClN3O4S/c1-24(2)36-33(40)31(20-25-11-5-3-6-12-25)37(22-26-13-9-14-27(34)19-26)32(39)23-38(29-16-10-15-28(35)21-29)43(41,42)30-17-7-4-8-18-30/h3-19,21,24,31H,20,22-23H2,1-2H3,(H,36,40)/t31-/m0/s1.

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

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 683.07 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100518439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).