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

C32H35F3N2O5S — CID 71023147

IUPACN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(N(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIInChI=1S/C32H35F3N2O5S/c1-4-17-31(18-16-22-10-7-6-8-11-22)20-27(38)29(30(39)42-31)26(5-2)23-12-9-13-25(19-23)37(3)43(40,41)28-15-14-24(21-36-28)32(33,34)35/h6-15,19,21,26,38H,4-5,16-18,20H2,1-3H3
InChIKeyKHLZRRLGGNTZDO-UHFFFAOYSA-N
MW616.70 g/mol
LogP7.35
Rot. Bonds11

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

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 71023147) has the molecular formula C32H35F3N2O5S and a molecular weight of 616.70 g/mol. Its IUPAC name is N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID71023147
Molecular FormulaC32H35F3N2O5S
Molecular Weight616.70 g/mol
Exact Mass616.22
IUPAC NameN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(N(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIInChI=1S/C32H35F3N2O5S/c1-4-17-31(18-16-22-10-7-6-8-11-22)20-27(38)29(30(39)42-31)26(5-2)23-12-9-13-25(19-23)37(3)43(40,41)28-15-14-24(21-36-28)32(33,34)35/h6-15,19,21,26,38H,4-5,16-18,20H2,1-3H3
InChIKeyKHLZRRLGGNTZDO-UHFFFAOYSA-N
XLogP7.35
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 71023147) is N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(N(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)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]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is KHLZRRLGGNTZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N2O5S/c1-4-17-31(18-16-22-10-7-6-8-11-22)20-27(38)29(30(39)42-31)26(5-2)23-12-9-13-25(19-23)37(3)43(40,41)28-15-14-24(21-36-28)32(33,34)35/h6-15,19,21,26,38H,4-5,16-18,20H2,1-3H3.
What are the key properties of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide?
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 616.70 g/mol, XLogP of 7.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 71023147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).