(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C29H34FN3O6S — CID 125069612

About (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125069612) has the molecular formula C29H34FN3O6S and a molecular weight of 571.67 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 125069612
• Molecular Formula: C29H34FN3O6S
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.22
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1OC
• InChI: InChI=1S/C29H34FN3O6S/c1-20(2)31-29(35)21(3)32(18-22-11-9-10-14-25(22)30)28(34)19-33(40(36,37)24-12-7-6-8-13-24)23-15-16-26(38-4)27(17-23)39-5/h6-17,20-21H,18-19H2,1-5H3,(H,31,35)/t21-/m1/s1
• InChIKey: NUIQJGJQWGEXRV-OAQYLSRUSA-N
• XLogP: 3.98
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 125069612) is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1OC.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is NUIQJGJQWGEXRV-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34FN3O6S/c1-20(2)31-29(35)21(3)32(18-22-11-9-10-14-25(22)30)28(34)19-33(40(36,37)24-12-7-6-8-13-24)23-15-16-26(38-4)27(17-23)39-5/h6-17,20-21H,18-19H2,1-5H3,(H,31,35)/t21-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 571.67 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125069612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).