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

C27H29N3O5S2 — CID 70073724

IUPACN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCCC(c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C27H29N3O5S2/c1-2-9-19(24-26(31)20-12-5-3-4-6-14-22(20)35-27(24)32)17-10-7-11-18(16-17)30-37(33,34)23-15-8-13-21-25(23)29-36-28-21/h7-8,10-11,13,15-16,19,30-31H,2-6,9,12,14H2,1H3
InChIKeyBGUYXQWDVHJXPG-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.74
Rot. Bonds7

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

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 70073724) has the molecular formula C27H29N3O5S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID70073724
Molecular FormulaC27H29N3O5S2
Molecular Weight539.68 g/mol
Exact Mass539.15
IUPAC NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCCC(c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C27H29N3O5S2/c1-2-9-19(24-26(31)20-12-5-3-4-6-14-22(20)35-27(24)32)17-10-7-11-18(16-17)30-37(33,34)23-15-8-13-21-25(23)29-36-28-21/h7-8,10-11,13,15-16,19,30-31H,2-6,9,12,14H2,1H3
InChIKeyBGUYXQWDVHJXPG-UHFFFAOYSA-N
XLogP5.74
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 ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 70073724) is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is CCCC(c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is BGUYXQWDVHJXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S2/c1-2-9-19(24-26(31)20-12-5-3-4-6-14-22(20)35-27(24)32)17-10-7-11-18(16-17)30-37(33,34)23-15-8-13-21-25(23)29-36-28-21/h7-8,10-11,13,15-16,19,30-31H,2-6,9,12,14H2,1H3.
What are the key properties of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 539.68 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-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 70073724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).