4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide

C42H46N10O5S2 — CID 66909745

About 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide

4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide (PubChem CID 66909745) has the molecular formula C42H46N10O5S2 and a molecular weight of 835.03 g/mol. Its IUPAC name is 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
• PubChem CID: 66909745
• Molecular Formula: C42H46N10O5S2
• Molecular Weight: 835.03 g/mol
• Exact Mass: 834.31
• IUPAC Name: 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
• SMILES: O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccnn5-c5ccccc5)CC4)ccc23)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
• InChI: InChI=1S/C42H46N10O5S2/c53-52(54)41-28-37(12-14-39(41)46-32(16-18-48-23-25-57-26-24-48)30-58-36-9-5-2-6-10-36)59(55,56)47-42-38-13-11-34(27-40(38)43-31-44-42)50-21-19-49(20-22-50)29-35-15-17-45-51(35)33-7-3-1-4-8-33/h1-15,17,27-28,31-32,46H,16,18-26,29-30H2,(H,43,44,47)/t32-/m1/s1
• InChIKey: KYBNWOMYTXVGPL-JGCGQSQUSA-N
• XLogP: 6.14
• TPSA: 163.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.03
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The IUPAC name of 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide (CID 66909745) is 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The canonical SMILES for 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccnn5-c5ccccc5)CC4)ccc23)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1.

What is the InChIKey of 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The InChIKey is KYBNWOMYTXVGPL-JGCGQSQUSA-N. The full InChI is InChI=1S/C42H46N10O5S2/c53-52(54)41-28-37(12-14-39(41)46-32(16-18-48-23-25-57-26-24-48)30-58-36-9-5-2-6-10-36)59(55,56)47-42-38-13-11-34(27-40(38)43-31-44-42)50-21-19-49(20-22-50)29-35-15-17-45-51(35)33-7-3-1-4-8-33/h1-15,17,27-28,31-32,46H,16,18-26,29-30H2,(H,43,44,47)/t32-/m1/s1.

What are the key properties of 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide has a molecular weight of 835.03 g/mol, XLogP of 6.14, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 66909745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).