N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide

C26H37N3O5S — CID 70080641

IUPACN-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCCCC1(CCC)CC(O)=C([C@@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C26H37N3O5S/c1-7-12-26(13-8-2)15-20(30)22(24(31)34-26)23(25(3,4)5)18-10-9-11-19(14-18)28-35(32,33)21-16-29(6)17-27-21/h9-11,14,16-17,23,28,30H,7-8,12-13,15H2,1-6H3/t23-/m1/s1
InChIKeySELVWOUUEBTPLK-HSZRJFAPSA-N
MW503.67 g/mol
LogP5.45
Rot. Bonds9

About N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide

N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 70080641) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID70080641
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC NameN-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCCCC1(CCC)CC(O)=C([C@@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C26H37N3O5S/c1-7-12-26(13-8-2)15-20(30)22(24(31)34-26)23(25(3,4)5)18-10-9-11-19(14-18)28-35(32,33)21-16-29(6)17-27-21/h9-11,14,16-17,23,28,30H,7-8,12-13,15H2,1-6H3/t23-/m1/s1
InChIKeySELVWOUUEBTPLK-HSZRJFAPSA-N
XLogP5.45
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of 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) is N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide is CCCC1(CCC)CC(O)=C([C@@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1.
What is the InChIKey of N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is SELVWOUUEBTPLK-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-7-12-26(13-8-2)15-20(30)22(24(31)34-26)23(25(3,4)5)18-10-9-11-19(14-18)28-35(32,33)21-16-29(6)17-27-21/h9-11,14,16-17,23,28,30H,7-8,12-13,15H2,1-6H3/t23-/m1/s1.
What are the key properties of N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 503.67 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 70080641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).