N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide

C25H31N3O6S — CID 58620213

About N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide

N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide (PubChem CID 58620213) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
• PubChem CID: 58620213
• Molecular Formula: C25H31N3O6S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.19
• IUPAC Name: N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
• SMILES: CCOc1cc([C@H](CCNS(C)(=O)=O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC
• InChI: InChI=1S/C25H31N3O6S/c1-4-34-22-14-17(10-11-21(22)33-2)20(12-13-26-35(3,31)32)28-15-18-6-5-7-19(23(18)25(28)30)27-24(29)16-8-9-16/h5-7,10-11,14,16,20,26H,4,8-9,12-13,15H2,1-3H3,(H,27,29)/t20-/m0/s1
• InChIKey: HLYDTXJVEFYJAX-FQEVSTJZSA-N
• XLogP: 3.08
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide (CID 58620213) is N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide is CCOc1cc([C@H](CCNS(C)(=O)=O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC.

What is the InChIKey of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?

The InChIKey is HLYDTXJVEFYJAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-4-34-22-14-17(10-11-21(22)33-2)20(12-13-26-35(3,31)32)28-15-18-6-5-7-19(23(18)25(28)30)27-24(29)16-8-9-16/h5-7,10-11,14,16,20,26H,4,8-9,12-13,15H2,1-3H3,(H,27,29)/t20-/m0/s1.

What are the key properties of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?

N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide has a molecular weight of 501.61 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 58620213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).