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

C28H31N3O5S2 — CID 67713732

IUPACN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)CC(NS(=O)(=O)c1c(-c2ccccc2)ccc2nsnc12)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C28H31N3O5S2/c1-17(2)16-22(24-26(32)20-12-8-3-4-9-13-23(20)36-28(24)33)31-38(34,35)27-19(18-10-6-5-7-11-18)14-15-21-25(27)30-37-29-21/h5-7,10-11,14-15,17,22,31-32H,3-4,8-9,12-13,16H2,1-2H3
InChIKeyLGMKONCUTZXTRE-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.74
Rot. Bonds7

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

N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 67713732) has the molecular formula C28H31N3O5S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID67713732
Molecular FormulaC28H31N3O5S2
Molecular Weight553.71 g/mol
Exact Mass553.17
IUPAC NameN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)CC(NS(=O)(=O)c1c(-c2ccccc2)ccc2nsnc12)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C28H31N3O5S2/c1-17(2)16-22(24-26(32)20-12-8-3-4-9-13-23(20)36-28(24)33)31-38(34,35)27-19(18-10-6-5-7-11-18)14-15-21-25(27)30-37-29-21/h5-7,10-11,14-15,17,22,31-32H,3-4,8-9,12-13,16H2,1-2H3
InChIKeyLGMKONCUTZXTRE-UHFFFAOYSA-N
XLogP5.74
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-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)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide (CID 67713732) is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-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)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide is CC(C)CC(NS(=O)(=O)c1c(-c2ccccc2)ccc2nsnc12)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is LGMKONCUTZXTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S2/c1-17(2)16-22(24-26(32)20-12-8-3-4-9-13-23(20)36-28(24)33)31-38(34,35)27-19(18-10-6-5-7-11-18)14-15-21-25(27)30-37-29-21/h5-7,10-11,14-15,17,22,31-32H,3-4,8-9,12-13,16H2,1-2H3.
What are the key properties of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide?
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 553.71 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 67713732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).