Methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate

C₂₆H₂₃N₅O₇S — CID 171778695

About Methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate

Methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate (PubChem CID 171778695) has the molecular formula C₂₆H₂₃N₅O₇S and a molecular weight of 549.57 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate.

Molecular Properties

• Compound Name: Methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate
• PubChem CID: 171778695
• Molecular Formula: C₂₆H₂₃N₅O₇S
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.13
• IUPAC Name: methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc([C@H](C)Nc3nccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1O
• InChI: InChI=1S/C26H23N5O7S/c1-16(17-3-5-18(6-4-17)19-7-12-22(23(32)15-19)25(33)38-2)28-26-27-14-13-24(29-26)30-39(36,37)21-10-8-20(9-11-21)31(34)35/h3-16,32H,1-2H3,(H2,27,28,29,30)/t16-/m0/s1
• InChIKey: RSGDZFOQJFFRRW-INIZCTEOSA-N
• XLogP: 4.52
• TPSA: 173.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate?

The IUPAC name of Methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate (CID 171778695) is methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate.

What is the SMILES notation for Methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate?

The canonical SMILES for Methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc([C@H](C)Nc3nccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1O.

What is the InChIKey of Methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate?

The InChIKey is RSGDZFOQJFFRRW-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23N5O7S/c1-16(17-3-5-18(6-4-17)19-7-12-22(23(32)15-19)25(33)38-2)28-26-27-14-13-24(29-26)30-39(36,37)21-10-8-20(9-11-21)31(34)35/h3-16,32H,1-2H3,(H2,27,28,29,30)/t16-/m0/s1.

What are the key properties of Methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate?

Methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate has a molecular weight of 549.57 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate is sourced from PubChem (CID 171778695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171778695 — identifiers, structure, computed properties (public domain)

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