N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide

C32H36N6O7S — CID 173045473

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide (PubChem CID 173045473) has the molecular formula C32H36N6O7S and a molecular weight of 648.74 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide
• PubChem CID: 173045473
• Molecular Formula: C32H36N6O7S
• Molecular Weight: 648.74 g/mol
• Exact Mass: 648.24
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide
• SMILES: COc1c(NC(=O)C(=NO)c2ccc(Oc3ccnc(N4CCOCC4)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C32H36N6O7S/c1-32(2,3)20-18-24(29(43-4)25(19-20)37-46(5,41)42)34-30(39)28(36-40)23-10-11-26(22-9-7-6-8-21(22)23)45-27-12-13-33-31(35-27)38-14-16-44-17-15-38/h6-13,18-19,37,40H,14-17H2,1-5H3,(H,34,39)
• InChIKey: MWQODJRMEOMZMO-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 164.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.74
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide (CID 173045473) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide is COc1c(NC(=O)C(=NO)c2ccc(Oc3ccnc(N4CCOCC4)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide?

The InChIKey is MWQODJRMEOMZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O7S/c1-32(2,3)20-18-24(29(43-4)25(19-20)37-46(5,41)42)34-30(39)28(36-40)23-10-11-26(22-9-7-6-8-21(22)23)45-27-12-13-33-31(35-27)38-14-16-44-17-15-38/h6-13,18-19,37,40H,14-17H2,1-5H3,(H,34,39).

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide has a molecular weight of 648.74 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]acetamide is sourced from PubChem (CID 173045473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).