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

C28H32N2O6S — CID 67713456

IUPACN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-2-sulfamoylbenzamide
SMILESCC(C)C(c1c(O)c2c(oc1=O)CCCCCC2)N(C(=O)c1ccccc1S(N)(=O)=O)c1ccccc1
InChIInChI=1S/C28H32N2O6S/c1-18(2)25(24-26(31)20-14-8-3-4-9-16-22(20)36-28(24)33)30(19-12-6-5-7-13-19)27(32)21-15-10-11-17-23(21)37(29,34)35/h5-7,10-13,15,17-18,25,31H,3-4,8-9,14,16H2,1-2H3,(H2,29,34,35)
InChIKeyIYCARPZTMHZSCZ-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.70
Rot. Bonds6

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

N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-2-sulfamoylbenzamide (PubChem CID 67713456) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 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-2-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-2-sulfamoylbenzamide
PubChem CID67713456
Molecular FormulaC28H32N2O6S
Molecular Weight524.64 g/mol
Exact Mass524.20
IUPAC NameN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-2-sulfamoylbenzamide
SMILESCC(C)C(c1c(O)c2c(oc1=O)CCCCCC2)N(C(=O)c1ccccc1S(N)(=O)=O)c1ccccc1
InChIInChI=1S/C28H32N2O6S/c1-18(2)25(24-26(31)20-14-8-3-4-9-16-22(20)36-28(24)33)30(19-12-6-5-7-13-19)27(32)21-15-10-11-17-23(21)37(29,34)35/h5-7,10-13,15,17-18,25,31H,3-4,8-9,14,16H2,1-2H3,(H2,29,34,35)
InChIKeyIYCARPZTMHZSCZ-UHFFFAOYSA-N
XLogP4.70
TPSA130.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-2-sulfamoylbenzamide?
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-2-sulfamoylbenzamide (CID 67713456) is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-2-sulfamoylbenzamide.
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-2-sulfamoylbenzamide?
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-2-sulfamoylbenzamide is CC(C)C(c1c(O)c2c(oc1=O)CCCCCC2)N(C(=O)c1ccccc1S(N)(=O)=O)c1ccccc1.
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-2-sulfamoylbenzamide?
The InChIKey is IYCARPZTMHZSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-18(2)25(24-26(31)20-14-8-3-4-9-16-22(20)36-28(24)33)30(19-12-6-5-7-13-19)27(32)21-15-10-11-17-23(21)37(29,34)35/h5-7,10-13,15,17-18,25,31H,3-4,8-9,14,16H2,1-2H3,(H2,29,34,35).
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-2-sulfamoylbenzamide?
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-2-sulfamoylbenzamide has a molecular weight of 524.64 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-2-sulfamoylbenzamide is sourced from PubChem (CID 67713456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).