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

C28H33N3O5S — CID 54711594

IUPACN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-imidazole-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ncc[nH]3)c2)C(=O)O1
InChIInChI=1S/C28H33N3O5S/c1-3-14-28(15-13-20-9-6-5-7-10-20)19-24(32)25(26(33)36-28)23(4-2)21-11-8-12-22(18-21)31-37(34,35)27-29-16-17-30-27/h5-12,16-18,23,31-32H,3-4,13-15,19H2,1-2H3,(H,29,30)
InChIKeyDWAKAIVTTURURI-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.63
Rot. Bonds11

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

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-imidazole-2-sulfonamide (PubChem CID 54711594) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-imidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-imidazole-2-sulfonamide
PubChem CID54711594
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC NameN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-imidazole-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ncc[nH]3)c2)C(=O)O1
InChIInChI=1S/C28H33N3O5S/c1-3-14-28(15-13-20-9-6-5-7-10-20)19-24(32)25(26(33)36-28)23(4-2)21-11-8-12-22(18-21)31-37(34,35)27-29-16-17-30-27/h5-12,16-18,23,31-32H,3-4,13-15,19H2,1-2H3,(H,29,30)
InChIKeyDWAKAIVTTURURI-UHFFFAOYSA-N
XLogP5.63
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methyl-imidazole-4-sulfonamide
CID 54682806
N-[3-[1-(4-hydroxy-6-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl)propyl]phenyl]-1-methyl-imidazole-4-sulfonamide
CID 54687773
N-[3-[(1S)-1-[(2R)-4-hydroxy-6-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methyl-imidazole-4-sulfonamide
CID 54688065
N-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methyl-imidazole-4-sulfonamide
CID 54688066
N-[3-[(1R)-1-[(2S)-4-hydroxy-6-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1-methyl-imidazole-4-sulfonamide
CID 54688067
N-[3-[cyclopropyl-[6-[2-cyclopropyl-1-(cyclopropylmethyl)ethyl]-4-hydroxy-2-oxo-pyran-3-yl]methyl]phenyl]-1-methyl-imidazole-4-sulfonamide
CID 54688917
N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)-2H-pyran-3-yl]methyl}phenyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 54688919
N-{3-[cyclopropyl({4-hydroxy-6-[1-(oxan-4-yl)butan-2-yl]-2-oxo-2H-pyran-3-yl})methyl]phenyl}-1-methyl-1H-imidazole-4-sulfonamide
CID 54688920
Sulfonamide-Substituted Cyclooctylpyranone deriv. 46b
CID 54688979
Sulfonamide-Substituted Cyclooctylpyranone deriv. 46a
CID 54688014
N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(2-phenylethyl)-2H-pyran-3-yl]methyl}phenyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 54688914
N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(pentan-3-yl)-2H-pyran-3-yl]methyl}phenyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 54688916

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]-1H-imidazole-2-sulfonamide?
The IUPAC name of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-imidazole-2-sulfonamide (CID 54711594) is N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-imidazole-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]-1H-imidazole-2-sulfonamide?
The canonical SMILES for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-imidazole-2-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ncc[nH]3)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]-1H-imidazole-2-sulfonamide?
The InChIKey is DWAKAIVTTURURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-3-14-28(15-13-20-9-6-5-7-10-20)19-24(32)25(26(33)36-28)23(4-2)21-11-8-12-22(18-21)31-37(34,35)27-29-16-17-30-27/h5-12,16-18,23,31-32H,3-4,13-15,19H2,1-2H3,(H,29,30).
What are the key properties of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-imidazole-2-sulfonamide?
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-imidazole-2-sulfonamide has a molecular weight of 523.66 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 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]-1H-imidazole-2-sulfonamide is sourced from PubChem (CID 54711594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).