6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide

C30H41NO5S — CID 67675768

IUPAC6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide
SMILESCCCCCC1(CCCCC)CC(O)=C(c2ccc(CCC)c(-c3ccccc3)c2S(N)(=O)=O)C(=O)O1
InChIInChI=1S/C30H41NO5S/c1-4-7-12-19-30(20-13-8-5-2)21-25(32)27(29(33)36-30)24-18-17-22(14-6-3)26(28(24)37(31,34)35)23-15-10-9-11-16-23/h9-11,15-18,32H,4-8,12-14,19-21H2,1-3H3,(H2,31,34,35)
InChIKeyVZBYWLZOBDDYMJ-UHFFFAOYSA-N
MW527.73 g/mol
LogP7.07
Rot. Bonds13

About 6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide

6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide (PubChem CID 67675768) has the molecular formula C30H41NO5S and a molecular weight of 527.73 g/mol. Its IUPAC name is 6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide.

Molecular Properties

Compound Name6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide
PubChem CID67675768
Molecular FormulaC30H41NO5S
Molecular Weight527.73 g/mol
Exact Mass527.27
IUPAC Name6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide
SMILESCCCCCC1(CCCCC)CC(O)=C(c2ccc(CCC)c(-c3ccccc3)c2S(N)(=O)=O)C(=O)O1
InChIInChI=1S/C30H41NO5S/c1-4-7-12-19-30(20-13-8-5-2)21-25(32)27(29(33)36-30)24-18-17-22(14-6-3)26(28(24)37(31,34)35)23-15-10-9-11-16-23/h9-11,15-18,32H,4-8,12-14,19-21H2,1-3H3,(H2,31,34,35)
InChIKeyVZBYWLZOBDDYMJ-UHFFFAOYSA-N
XLogP7.07
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide?
The IUPAC name of 6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide (CID 67675768) is 6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide.
What is the SMILES notation for 6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide?
The canonical SMILES for 6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide is CCCCCC1(CCCCC)CC(O)=C(c2ccc(CCC)c(-c3ccccc3)c2S(N)(=O)=O)C(=O)O1.
What is the InChIKey of 6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide?
The InChIKey is VZBYWLZOBDDYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO5S/c1-4-7-12-19-30(20-13-8-5-2)21-25(32)27(29(33)36-30)24-18-17-22(14-6-3)26(28(24)37(31,34)35)23-15-10-9-11-16-23/h9-11,15-18,32H,4-8,12-14,19-21H2,1-3H3,(H2,31,34,35).
What are the key properties of 6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide?
6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide has a molecular weight of 527.73 g/mol, XLogP of 7.07, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)-2-phenyl-3-propylbenzenesulfonamide is sourced from PubChem (CID 67675768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).