2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide

C28H33N3O7S — CID 98396274

About 2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide

2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 98396274) has the molecular formula C28H33N3O7S and a molecular weight of 555.65 g/mol. Its IUPAC name is 2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 98396274
• Molecular Formula: C28H33N3O7S
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.20
• IUPAC Name: 2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccc(OC)cc2)c1)C(C)C
• InChI: InChI=1S/C28H33N3O7S/c1-6-38-23-10-8-7-9-22(23)27(32)30-26(18(2)3)28(33)29-20-13-16-24(37-5)25(17-20)39(34,35)31-19-11-14-21(36-4)15-12-19/h7-18,26,31H,6H2,1-5H3,(H,29,33)(H,30,32)/t26-/m0/s1
• InChIKey: FUWRAVPDFGLNGM-SANMLTNESA-N
• XLogP: 4.30
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 98396274) is 2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide is CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccc(OC)cc2)c1)C(C)C.

What is the InChIKey of 2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is FUWRAVPDFGLNGM-SANMLTNESA-N. The full InChI is InChI=1S/C28H33N3O7S/c1-6-38-23-10-8-7-9-22(23)27(32)30-26(18(2)3)28(33)29-20-13-16-24(37-5)25(17-20)39(34,35)31-19-11-14-21(36-4)15-12-19/h7-18,26,31H,6H2,1-5H3,(H,29,33)(H,30,32)/t26-/m0/s1.

What are the key properties of 2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide?

2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 555.65 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-N-[(2S)-1-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]anilino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 98396274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).