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

C31H35NO5S — CID 54685688

IUPACN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccccc3)c2)C(=O)O1
InChIInChI=1S/C31H35NO5S/c1-3-19-31(20-18-23-12-7-5-8-13-23)22-28(33)29(30(34)37-31)27(4-2)24-14-11-15-25(21-24)32-38(35,36)26-16-9-6-10-17-26/h5-17,21,27,32-33H,3-4,18-20,22H2,1-2H3
InChIKeyRLBFMFDOAFJARE-UHFFFAOYSA-N
MW533.69 g/mol
LogP6.91
Rot. Bonds11

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

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide (PubChem CID 54685688) has the molecular formula C31H35NO5S and a molecular weight of 533.69 g/mol. Its IUPAC name is N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide
PubChem CID54685688
Molecular FormulaC31H35NO5S
Molecular Weight533.69 g/mol
Exact Mass533.22
IUPAC NameN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccccc3)c2)C(=O)O1
InChIInChI=1S/C31H35NO5S/c1-3-19-31(20-18-23-12-7-5-8-13-23)22-28(33)29(30(34)37-31)27(4-2)24-14-11-15-25(21-24)32-38(35,36)26-16-9-6-10-17-26/h5-17,21,27,32-33H,3-4,18-20,22H2,1-2H3
InChIKeyRLBFMFDOAFJARE-UHFFFAOYSA-N
XLogP6.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]propyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide (CID 54685688) is N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccccc3)c2)C(=O)O1.
What is the InChIKey of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide?
The InChIKey is RLBFMFDOAFJARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5S/c1-3-19-31(20-18-23-12-7-5-8-13-23)22-28(33)29(30(34)37-31)27(4-2)24-14-11-15-25(21-24)32-38(35,36)26-16-9-6-10-17-26/h5-17,21,27,32-33H,3-4,18-20,22H2,1-2H3.
What are the key properties of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide?
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide has a molecular weight of 533.69 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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]propyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54685688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).