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

C27H29N3O5S2 — CID 67714141

IUPACN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCCC(NS(=O)(=O)c1c(-c2ccccc2)ccc2nsnc12)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C27H29N3O5S2/c1-2-10-20(23-25(31)19-13-8-3-4-9-14-22(19)35-27(23)32)30-37(33,34)26-18(17-11-6-5-7-12-17)15-16-21-24(26)29-36-28-21/h5-7,11-12,15-16,20,30-31H,2-4,8-10,13-14H2,1H3
InChIKeyWPJGYAMHDVUEGF-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.50
Rot. Bonds7

About N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-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)butyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 67714141) has the molecular formula C27H29N3O5S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-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)butyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID67714141
Molecular FormulaC27H29N3O5S2
Molecular Weight539.68 g/mol
Exact Mass539.15
IUPAC NameN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCCC(NS(=O)(=O)c1c(-c2ccccc2)ccc2nsnc12)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C27H29N3O5S2/c1-2-10-20(23-25(31)19-13-8-3-4-9-14-22(19)35-27(23)32)30-37(33,34)26-18(17-11-6-5-7-12-17)15-16-21-24(26)29-36-28-21/h5-7,11-12,15-16,20,30-31H,2-4,8-10,13-14H2,1H3
InChIKeyWPJGYAMHDVUEGF-UHFFFAOYSA-N
XLogP5.50
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.50
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)butyl]-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)butyl]-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)butyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide (CID 67714141) is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-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)butyl]-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)butyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide is CCCC(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)butyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is WPJGYAMHDVUEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S2/c1-2-10-20(23-25(31)19-13-8-3-4-9-14-22(19)35-27(23)32)30-37(33,34)26-18(17-11-6-5-7-12-17)15-16-21-24(26)29-36-28-21/h5-7,11-12,15-16,20,30-31H,2-4,8-10,13-14H2,1H3.
What are the key properties of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-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)butyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 539.68 g/mol, XLogP of 5.50, 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)butyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 67714141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).