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

C27H29N3O5S2 — CID 67713660

IUPACN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)C(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C27H29N3O5S2/c1-17(2)25(23-26(31)19-13-8-3-4-9-15-21(19)35-27(23)32)30(18-11-6-5-7-12-18)37(33,34)22-16-10-14-20-24(22)29-36-28-20/h5-7,10-12,14,16-17,25,31H,3-4,8-9,13,15H2,1-2H3
InChIKeyGSQIWYXTCLIXIJ-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.60
Rot. Bonds6

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

N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 67713660) 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)-2-methylpropyl]-N-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)-2-methylpropyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID67713660
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)-2-methylpropyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)C(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C27H29N3O5S2/c1-17(2)25(23-26(31)19-13-8-3-4-9-15-21(19)35-27(23)32)30(18-11-6-5-7-12-18)37(33,34)22-16-10-14-20-24(22)29-36-28-20/h5-7,10-12,14,16-17,25,31H,3-4,8-9,13,15H2,1-2H3
InChIKeyGSQIWYXTCLIXIJ-UHFFFAOYSA-N
XLogP5.60
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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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-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide (CID 67713660) is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-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)-2-methylpropyl]-N-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)-2-methylpropyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide is CC(C)C(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cccc2nsnc12.
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-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is GSQIWYXTCLIXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S2/c1-17(2)25(23-26(31)19-13-8-3-4-9-15-21(19)35-27(23)32)30(18-11-6-5-7-12-18)37(33,34)22-16-10-14-20-24(22)29-36-28-20/h5-7,10-12,14,16-17,25,31H,3-4,8-9,13,15H2,1-2H3.
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-2,1,3-benzothiadiazole-4-sulfonamide?
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 539.68 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 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)-2-methylpropyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 67713660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).