2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C34H35BrFN3O5S — CID 133257481

About 2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257481) has the molecular formula C34H35BrFN3O5S and a molecular weight of 696.64 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133257481
• Molecular Formula: C34H35BrFN3O5S
• Molecular Weight: 696.64 g/mol
• Exact Mass: 695.15
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC(C)C)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C34H35BrFN3O5S/c1-24(2)37-34(41)32(21-25-8-5-4-6-9-25)38(22-26-10-7-11-27(35)20-26)33(40)23-39(29-14-12-28(36)13-15-29)45(42,43)31-18-16-30(44-3)17-19-31/h4-20,24,32H,21-23H2,1-3H3,(H,37,41)
• InChIKey: PXZMRYCHUINFKJ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.64
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257481) is 2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC(C)C)c2ccc(F)cc2)cc1.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is PXZMRYCHUINFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BrFN3O5S/c1-24(2)37-34(41)32(21-25-8-5-4-6-9-25)38(22-26-10-7-11-27(35)20-26)33(40)23-39(29-14-12-28(36)13-15-29)45(42,43)31-18-16-30(44-3)17-19-31/h4-20,24,32H,21-23H2,1-3H3,(H,37,41).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 696.64 g/mol, XLogP of 5.96, 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-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).