N-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide

C21H31NO5S — CID 59928655

IUPACN-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide
SMILESCCCC1(C)CC(O)=C([C@@H](c2cccc(NS(C)(=O)=O)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C21H31NO5S/c1-7-11-21(5)13-16(23)17(19(24)27-21)18(20(2,3)4)14-9-8-10-15(12-14)22-28(6,25)26/h8-10,12,18,22-23H,7,11,13H2,1-6H3/t18-,21?/m1/s1
InChIKeyMWCHSUOFCWEFBR-ITUIMRKVSA-N
MW409.55 g/mol
LogP4.51
Rot. Bonds6

About N-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide

N-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide (PubChem CID 59928655) has the molecular formula C21H31NO5S and a molecular weight of 409.55 g/mol. Its IUPAC name is N-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide
PubChem CID59928655
Molecular FormulaC21H31NO5S
Molecular Weight409.55 g/mol
Exact Mass409.19
IUPAC NameN-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide
SMILESCCCC1(C)CC(O)=C([C@@H](c2cccc(NS(C)(=O)=O)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C21H31NO5S/c1-7-11-21(5)13-16(23)17(19(24)27-21)18(20(2,3)4)14-9-8-10-15(12-14)22-28(6,25)26/h8-10,12,18,22-23H,7,11,13H2,1-6H3/t18-,21?/m1/s1
InChIKeyMWCHSUOFCWEFBR-ITUIMRKVSA-N
XLogP4.51
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]methanesulfonamide
CID 59928613
N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 70080641
[3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid
CID 70080948
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide
CID 54711641
3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one
CID 70068727
N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide
CID 59928682
3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide
CID 152632899
4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
CID 67676010
4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
CID 54714110
5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
CID 70080276
5-amino-N-[3-[(1S)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide
CID 70081353
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide
CID 54688872

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide (CID 59928655) is N-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide is CCCC1(C)CC(O)=C([C@@H](c2cccc(NS(C)(=O)=O)c2)C(C)(C)C)C(=O)O1.
What is the InChIKey of N-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide?
The InChIKey is MWCHSUOFCWEFBR-ITUIMRKVSA-N. The full InChI is InChI=1S/C21H31NO5S/c1-7-11-21(5)13-16(23)17(19(24)27-21)18(20(2,3)4)14-9-8-10-15(12-14)22-28(6,25)26/h8-10,12,18,22-23H,7,11,13H2,1-6H3/t18-,21?/m1/s1.
What are the key properties of N-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide?
N-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide has a molecular weight of 409.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59928655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).