N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide

C33H39N3O7S — CID 25062534

About N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide

N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide (PubChem CID 25062534) has the molecular formula C33H39N3O7S and a molecular weight of 621.76 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide
• PubChem CID: 25062534
• Molecular Formula: C33H39N3O7S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.25
• IUPAC Name: N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1cc(C(C)(C)C)cc(N2C(=O)C=C(c3ccc(OCCN4CCOCC4)c4ccccc34)C2=O)c1OC
• InChI: InChI=1S/C33H39N3O7S/c1-6-44(39,40)34-27-19-22(33(2,3)4)20-28(31(27)41-5)36-30(37)21-26(32(36)38)24-11-12-29(25-10-8-7-9-23(24)25)43-18-15-35-13-16-42-17-14-35/h7-12,19-21,34H,6,13-18H2,1-5H3
• InChIKey: CJTCFJTXSSFYMR-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide (CID 25062534) is N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(C(C)(C)C)cc(N2C(=O)C=C(c3ccc(OCCN4CCOCC4)c4ccccc34)C2=O)c1OC.

What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide?

The InChIKey is CJTCFJTXSSFYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O7S/c1-6-44(39,40)34-27-19-22(33(2,3)4)20-28(31(27)41-5)36-30(37)21-26(32(36)38)24-11-12-29(25-10-8-7-9-23(24)25)43-18-15-35-13-16-42-17-14-35/h7-12,19-21,34H,6,13-18H2,1-5H3.

What are the key properties of N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide?

N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide has a molecular weight of 621.76 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 25062534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).