N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide

C24H28N2O5S2 — CID 67713787

IUPACN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide
SMILESCC(C)C(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cscn1
InChIInChI=1S/C24H28N2O5S2/c1-16(2)22(21-23(27)18-12-8-3-4-9-13-19(18)31-24(21)28)26(17-10-6-5-7-11-17)33(29,30)20-14-32-15-25-20/h5-7,10-11,14-16,22,27H,3-4,8-9,12-13H2,1-2H3
InChIKeySWBPFJMRIHTCNN-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.05
Rot. Bonds6

About N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide

N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide (PubChem CID 67713787) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide
PubChem CID67713787
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC NameN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide
SMILESCC(C)C(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cscn1
InChIInChI=1S/C24H28N2O5S2/c1-16(2)22(21-23(27)18-12-8-3-4-9-13-19(18)31-24(21)28)26(17-10-6-5-7-11-17)33(29,30)20-14-32-15-25-20/h5-7,10-11,14-16,22,27H,3-4,8-9,12-13H2,1-2H3
InChIKeySWBPFJMRIHTCNN-UHFFFAOYSA-N
XLogP5.05
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide?
The IUPAC name of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide (CID 67713787) is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide.
What is the SMILES notation for N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide?
The canonical SMILES for N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide is CC(C)C(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cscn1.
What is the InChIKey of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide?
The InChIKey is SWBPFJMRIHTCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S2/c1-16(2)22(21-23(27)18-12-8-3-4-9-13-19(18)31-24(21)28)26(17-10-6-5-7-11-17)33(29,30)20-14-32-15-25-20/h5-7,10-11,14-16,22,27H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide?
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide has a molecular weight of 488.63 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-1,3-thiazole-4-sulfonamide is sourced from PubChem (CID 67713787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).