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

C32H35NO5S — CID 67676022

IUPAC2-[2-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C2(Cc3ccccc3-c3ccccc3S(N)(=O)=O)CC2)C(=O)O1
InChIInChI=1S/C32H35NO5S/c1-2-17-32(18-16-23-10-4-3-5-11-23)22-27(34)29(30(35)38-32)31(19-20-31)21-24-12-6-7-13-25(24)26-14-8-9-15-28(26)39(33,36)37/h3-15,34H,2,16-22H2,1H3,(H2,33,36,37)
InChIKeyJAOJRJJHDTXDAM-UHFFFAOYSA-N
MW545.70 g/mol
LogP6.25
Rot. Bonds10

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

2-[2-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide (PubChem CID 67676022) has the molecular formula C32H35NO5S and a molecular weight of 545.70 g/mol. Its IUPAC name is 2-[2-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide
PubChem CID67676022
Molecular FormulaC32H35NO5S
Molecular Weight545.70 g/mol
Exact Mass545.22
IUPAC Name2-[2-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C2(Cc3ccccc3-c3ccccc3S(N)(=O)=O)CC2)C(=O)O1
InChIInChI=1S/C32H35NO5S/c1-2-17-32(18-16-23-10-4-3-5-11-23)22-27(34)29(30(35)38-32)31(19-20-31)21-24-12-6-7-13-25(24)26-14-8-9-15-28(26)39(33,36)37/h3-15,34H,2,16-22H2,1H3,(H2,33,36,37)
InChIKeyJAOJRJJHDTXDAM-UHFFFAOYSA-N
XLogP6.25
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-[2-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide (CID 67676022) is 2-[2-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-[2-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C2(Cc3ccccc3-c3ccccc3S(N)(=O)=O)CC2)C(=O)O1.
What is the InChIKey of 2-[2-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide?
The InChIKey is JAOJRJJHDTXDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO5S/c1-2-17-32(18-16-23-10-4-3-5-11-23)22-27(34)29(30(35)38-32)31(19-20-31)21-24-12-6-7-13-25(24)26-14-8-9-15-28(26)39(33,36)37/h3-15,34H,2,16-22H2,1H3,(H2,33,36,37).
What are the key properties of 2-[2-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide?
2-[2-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide has a molecular weight of 545.70 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 67676022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).