3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide

C30H41NO5S — CID 67675770

IUPAC3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide
SMILESCCCCCC1(CCCCC)CC(O)=C(C(CC)c2cccc(S(N)(=O)=O)c2-c2ccccc2)C(=O)O1
InChIInChI=1S/C30H41NO5S/c1-4-7-12-19-30(20-13-8-5-2)21-25(32)28(29(33)36-30)23(6-3)24-17-14-18-26(37(31,34)35)27(24)22-15-10-9-11-16-22/h9-11,14-18,23,32H,4-8,12-13,19-21H2,1-3H3,(H2,31,34,35)
InChIKeyYPFJSHDVBXWTSV-UHFFFAOYSA-N
MW527.73 g/mol
LogP7.15
Rot. Bonds13

About 3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide

3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide (PubChem CID 67675770) has the molecular formula C30H41NO5S and a molecular weight of 527.73 g/mol. Its IUPAC name is 3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide
PubChem CID67675770
Molecular FormulaC30H41NO5S
Molecular Weight527.73 g/mol
Exact Mass527.27
IUPAC Name3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide
SMILESCCCCCC1(CCCCC)CC(O)=C(C(CC)c2cccc(S(N)(=O)=O)c2-c2ccccc2)C(=O)O1
InChIInChI=1S/C30H41NO5S/c1-4-7-12-19-30(20-13-8-5-2)21-25(32)28(29(33)36-30)23(6-3)24-17-14-18-26(37(31,34)35)27(24)22-15-10-9-11-16-22/h9-11,14-18,23,32H,4-8,12-13,19-21H2,1-3H3,(H2,31,34,35)
InChIKeyYPFJSHDVBXWTSV-UHFFFAOYSA-N
XLogP7.15
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 ≤ 57.15
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 3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide?
The IUPAC name of 3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide (CID 67675770) is 3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide.
What is the SMILES notation for 3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide?
The canonical SMILES for 3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide is CCCCCC1(CCCCC)CC(O)=C(C(CC)c2cccc(S(N)(=O)=O)c2-c2ccccc2)C(=O)O1.
What is the InChIKey of 3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide?
The InChIKey is YPFJSHDVBXWTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO5S/c1-4-7-12-19-30(20-13-8-5-2)21-25(32)28(29(33)36-30)23(6-3)24-17-14-18-26(37(31,34)35)27(24)22-15-10-9-11-16-22/h9-11,14-18,23,32H,4-8,12-13,19-21H2,1-3H3,(H2,31,34,35).
What are the key properties of 3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide?
3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide has a molecular weight of 527.73 g/mol, XLogP of 7.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-hydroxy-6-oxo-2,2-dipentyl-3H-pyran-5-yl)propyl]-2-phenylbenzenesulfonamide is sourced from PubChem (CID 67675770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).