N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

C31H33F3N2O5S — CID 54728557

IUPACN-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCC[C@@]1(CCc2ccccc2)CC(O)=C([14C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIInChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1/i25+2
InChIKeySUJUHGSWHZTSEU-MWQIXQBFSA-N
MW604.67 g/mol
LogP7.33
Rot. Bonds11

About N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 54728557) has the molecular formula C31H33F3N2O5S and a molecular weight of 604.67 g/mol. Its IUPAC name is N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID54728557
Molecular FormulaC31H33F3N2O5S
Molecular Weight604.67 g/mol
Exact Mass604.21
IUPAC NameN-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCC[C@@]1(CCc2ccccc2)CC(O)=C([14C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIInChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1/i25+2
InChIKeySUJUHGSWHZTSEU-MWQIXQBFSA-N
XLogP7.33
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 54728557) is N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is CCC[C@@]1(CCc2ccccc2)CC(O)=C([14C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1.
What is the InChIKey of N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is SUJUHGSWHZTSEU-MWQIXQBFSA-N. The full InChI is InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1/i25+2.
What are the key properties of N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 604.67 g/mol, XLogP of 7.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl](114C)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 54728557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).