4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

C44H59FN8O5S — CID 157315558

About 4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 157315558) has the molecular formula C44H59FN8O5S and a molecular weight of 831.07 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
• PubChem CID: 157315558
• Molecular Formula: C44H59FN8O5S
• Molecular Weight: 831.07 g/mol
• Exact Mass: 830.43
• IUPAC Name: 4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
• SMILES: CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)N(CCOc2ccc(F)cc2)C2CCOCC2)cc1
• InChI: InChI=1S/C23H30FNO4S.C21H29N7O/c1-23(2,3)18-4-10-22(11-5-18)30(26,27)25(20-12-15-28-16-13-20)14-17-29-21-8-6-19(24)7-9-21;1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23/h4-11,20H,12-17H2,1-3H3;5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29)
• InChIKey: BDNXNNUPDJYKBY-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 182.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.07
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?

The IUPAC name of 4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 157315558) is 4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

What is the SMILES notation for 4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?

The canonical SMILES for 4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)N(CCOc2ccc(F)cc2)C2CCOCC2)cc1.

What is the InChIKey of 4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?

The InChIKey is BDNXNNUPDJYKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO4S.C21H29N7O/c1-23(2,3)18-4-10-22(11-5-18)30(26,27)25(20-12-15-28-16-13-20)14-17-29-21-8-6-19(24)7-9-21;1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23/h4-11,20H,12-17H2,1-3H3;5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29).

What are the key properties of 4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?

4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 831.07 g/mol, XLogP of 6.14, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-N-(oxan-4-yl)benzenesulfonamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 157315558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).