N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C26H34N6O4S — CID 16722835

About N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 16722835) has the molecular formula C26H34N6O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 16722835
• Molecular Formula: C26H34N6O4S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.24
• IUPAC Name: N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: Cc1cnc(Nc2ccc(C[N+]3([O-])CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C26H34N6O4S/c1-19-17-27-25(29-21-10-8-20(9-11-21)18-32(33)12-14-36-15-13-32)30-24(19)28-22-6-5-7-23(16-22)37(34,35)31-26(2,3)4/h5-11,16-17,31H,12-15,18H2,1-4H3,(H2,27,28,29,30)
• InChIKey: KUVLDYKNKFMWIZ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 128.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 16722835) is N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(C[N+]3([O-])CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is KUVLDYKNKFMWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-19-17-27-25(29-21-10-8-20(9-11-21)18-32(33)12-14-36-15-13-32)30-24(19)28-22-6-5-7-23(16-22)37(34,35)31-26(2,3)4/h5-11,16-17,31H,12-15,18H2,1-4H3,(H2,27,28,29,30).

What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 526.66 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 16722835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).