N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide

C30H35N3O5S — CID 54688025

About N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide

N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 54688025) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
• PubChem CID: 54688025
• Molecular Formula: C30H35N3O5S
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.23
• IUPAC Name: N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
• SMILES: CCCC1(CCc2ccccc2)CC(O)=C(C2(Cc3cccc(NS(=O)(=O)c4cn(C)cn4)c3)CC2)C(=O)O1
• InChI: InChI=1S/C30H35N3O5S/c1-3-13-30(14-12-22-8-5-4-6-9-22)19-25(34)27(28(35)38-30)29(15-16-29)18-23-10-7-11-24(17-23)32-39(36,37)26-20-33(2)21-31-26/h4-11,17,20-21,32,34H,3,12-16,18-19H2,1-2H3
• InChIKey: XQKUTGZSXCSBEP-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?

The IUPAC name of N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 54688025) is N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.

What is the SMILES notation for N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?

The canonical SMILES for N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C2(Cc3cccc(NS(=O)(=O)c4cn(C)cn4)c3)CC2)C(=O)O1.

What is the InChIKey of N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?

The InChIKey is XQKUTGZSXCSBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-3-13-30(14-12-22-8-5-4-6-9-22)19-25(34)27(28(35)38-30)29(15-16-29)18-23-10-7-11-24(17-23)32-39(36,37)26-20-33(2)21-31-26/h4-11,17,20-21,32,34H,3,12-16,18-19H2,1-2H3.

What are the key properties of N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?

N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 549.69 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 54688025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).