(NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide

C22H25BrN6O5S2 — CID 25032364

About (NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide

(NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide (PubChem CID 25032364) has the molecular formula C22H25BrN6O5S2 and a molecular weight of 597.52 g/mol. Its IUPAC name is (NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: (NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide
• PubChem CID: 25032364
• Molecular Formula: C22H25BrN6O5S2
• Molecular Weight: 597.52 g/mol
• Exact Mass: 596.05
• IUPAC Name: (NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide
• SMILES: C[C@@H](Nc1nc(Nc2ccc(/S(C)=N/S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)ncc1Br)C(C)(C)O
• InChI: InChI=1S/C22H25BrN6O5S2/c1-14(22(2,3)30)25-20-19(23)13-24-21(27-20)26-15-5-9-17(10-6-15)35(4)28-36(33,34)18-11-7-16(8-12-18)29(31)32/h5-14,30H,1-4H3,(H2,24,25,26,27)/t14-,35?/m1/s1
• InChIKey: PDTMKGQKJXJWEC-OAMPWVDCSA-N
• XLogP: 4.64
• TPSA: 159.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.52
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide?

The IUPAC name of (NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide (CID 25032364) is (NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide.

What is the SMILES notation for (NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide?

The canonical SMILES for (NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide is C[C@@H](Nc1nc(Nc2ccc(/S(C)=N/S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)ncc1Br)C(C)(C)O.

What is the InChIKey of (NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide?

The InChIKey is PDTMKGQKJXJWEC-OAMPWVDCSA-N. The full InChI is InChI=1S/C22H25BrN6O5S2/c1-14(22(2,3)30)25-20-19(23)13-24-21(27-20)26-15-5-9-17(10-6-15)35(4)28-36(33,34)18-11-7-16(8-12-18)29(31)32/h5-14,30H,1-4H3,(H2,24,25,26,27)/t14-,35?/m1/s1.

What are the key properties of (NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide?

(NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide has a molecular weight of 597.52 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 25032364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).