N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide

C34H35N3O5S — CID 70080814

About N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide

N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide (PubChem CID 70080814) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide
• PubChem CID: 70080814
• Molecular Formula: C34H35N3O5S
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.23
• IUPAC Name: N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide
• SMILES: CCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2ncccn2)c1
• InChI: InChI=1S/C34H35N3O5S/c1-2-29(27-15-9-16-28(23-27)37-43(40,41)33-35-21-10-22-36-33)31-30(38)24-34(42-32(31)39,19-17-25-11-5-3-6-12-25)20-18-26-13-7-4-8-14-26/h3-16,21-23,29,37-38H,2,17-20,24H2,1H3
• InChIKey: AWQXAVZGFKZOFD-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	6.53
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-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide?

The IUPAC name of N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide (CID 70080814) is N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide.

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

The canonical SMILES for N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide is CCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2ncccn2)c1.

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

The InChIKey is AWQXAVZGFKZOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5S/c1-2-29(27-15-9-16-28(23-27)37-43(40,41)33-35-21-10-22-36-33)31-30(38)24-34(42-32(31)39,19-17-25-11-5-3-6-12-25)20-18-26-13-7-4-8-14-26/h3-16,21-23,29,37-38H,2,17-20,24H2,1H3.

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

N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide has a molecular weight of 597.74 g/mol, XLogP of 6.53, 12 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-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide is sourced from PubChem (CID 70080814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).