3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide

C28H29N3O5S — CID 154720884

About 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide

3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide (PubChem CID 154720884) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

• Compound Name: 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide
• PubChem CID: 154720884
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide
• SMILES: O=C(NCCO)c1cccc(-c2ccc(S(=O)(=O)Nc3ccc4c(c3)N(C(=O)C3CC3)CCC4)cc2)c1
• InChI: InChI=1S/C28H29N3O5S/c32-16-14-29-27(33)23-4-1-3-22(17-23)19-9-12-25(13-10-19)37(35,36)30-24-11-8-20-5-2-15-31(26(20)18-24)28(34)21-6-7-21/h1,3-4,8-13,17-18,21,30,32H,2,5-7,14-16H2,(H,29,33)
• InChIKey: AKAWDYGNZZDKDG-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide?

The IUPAC name of 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide (CID 154720884) is 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide.

What is the SMILES notation for 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide?

The canonical SMILES for 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide is O=C(NCCO)c1cccc(-c2ccc(S(=O)(=O)Nc3ccc4c(c3)N(C(=O)C3CC3)CCC4)cc2)c1.

What is the InChIKey of 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide?

The InChIKey is AKAWDYGNZZDKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c32-16-14-29-27(33)23-4-1-3-22(17-23)19-9-12-25(13-10-19)37(35,36)30-24-11-8-20-5-2-15-31(26(20)18-24)28(34)21-6-7-21/h1,3-4,8-13,17-18,21,30,32H,2,5-7,14-16H2,(H,29,33).

What are the key properties of 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide?

3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 519.62 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 154720884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).