N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide

C27H37Br2N5O4S — CID 11285418

About N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide

N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide (PubChem CID 11285418) has the molecular formula C27H37Br2N5O4S and a molecular weight of 687.50 g/mol. Its IUPAC name is N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide.

Molecular Properties

• Compound Name: N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide
• PubChem CID: 11285418
• Molecular Formula: C27H37Br2N5O4S
• Molecular Weight: 687.50 g/mol
• Exact Mass: 685.09
• IUPAC Name: N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide
• SMILES: Nc1c(Br)cc(C[C@@H](NCNS(=O)(=O)COc2ccccc2)C(=O)N2CCC(N3CCCCC3)CC2)cc1Br
• InChI: InChI=1S/C27H37Br2N5O4S/c28-23-15-20(16-24(29)26(23)30)17-25(31-18-32-39(36,37)19-38-22-7-3-1-4-8-22)27(35)34-13-9-21(10-14-34)33-11-5-2-6-12-33/h1,3-4,7-8,15-16,21,25,31-32H,2,5-6,9-14,17-19,30H2/t25-/m1/s1
• InChIKey: ZPZFEUJVZWNTGN-RUZDIDTESA-N
• XLogP: 3.68
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.50
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide?

The IUPAC name of N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide (CID 11285418) is N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide.

What is the SMILES notation for N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide?

The canonical SMILES for N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide is Nc1c(Br)cc(C[C@@H](NCNS(=O)(=O)COc2ccccc2)C(=O)N2CCC(N3CCCCC3)CC2)cc1Br.

What is the InChIKey of N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide?

The InChIKey is ZPZFEUJVZWNTGN-RUZDIDTESA-N. The full InChI is InChI=1S/C27H37Br2N5O4S/c28-23-15-20(16-24(29)26(23)30)17-25(31-18-32-39(36,37)19-38-22-7-3-1-4-8-22)27(35)34-13-9-21(10-14-34)33-11-5-2-6-12-33/h1,3-4,7-8,15-16,21,25,31-32H,2,5-6,9-14,17-19,30H2/t25-/m1/s1.

What are the key properties of N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide?

N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide has a molecular weight of 687.50 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide is sourced from PubChem (CID 11285418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).