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

C28H31N3O5S2 — CID 70075331

IUPACN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)CC(c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C28H31N3O5S2/c1-17(2)15-21(25-27(32)20-11-5-3-4-6-13-23(20)36-28(25)33)18-9-7-10-19(16-18)31-38(34,35)24-14-8-12-22-26(24)30-37-29-22/h7-10,12,14,16-17,21,31-32H,3-6,11,13,15H2,1-2H3
InChIKeyYNZMYDKTHCDVID-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.99
Rot. Bonds7

About N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]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)-3-methylbutyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 70075331) has the molecular formula C28H31N3O5S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]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)-3-methylbutyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID70075331
Molecular FormulaC28H31N3O5S2
Molecular Weight553.71 g/mol
Exact Mass553.17
IUPAC NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)CC(c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C28H31N3O5S2/c1-17(2)15-21(25-27(32)20-11-5-3-4-6-13-23(20)36-28(25)33)18-9-7-10-19(16-18)31-38(34,35)24-14-8-12-22-26(24)30-37-29-22/h7-10,12,14,16-17,21,31-32H,3-6,11,13,15H2,1-2H3
InChIKeyYNZMYDKTHCDVID-UHFFFAOYSA-N
XLogP5.99
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 ≤ 55.99
H-Bond Donors ≤ 52
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-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]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)-3-methylbutyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 70075331) is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]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)-3-methylbutyl]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)-3-methylbutyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is CC(C)CC(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)-3-methylbutyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is YNZMYDKTHCDVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S2/c1-17(2)15-21(25-27(32)20-11-5-3-4-6-13-23(20)36-28(25)33)18-9-7-10-19(16-18)31-38(34,35)24-14-8-12-22-26(24)30-37-29-22/h7-10,12,14,16-17,21,31-32H,3-6,11,13,15H2,1-2H3.
What are the key properties of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]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)-3-methylbutyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 553.71 g/mol, XLogP of 5.99, 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)-3-methylbutyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 70075331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).