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

C28H31N3O5S2 — CID 67713730

IUPACN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)CC(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C28H31N3O5S2/c1-18(2)17-22(25-27(32)20-13-8-3-4-9-15-23(20)36-28(25)33)31(19-11-6-5-7-12-19)38(34,35)24-16-10-14-21-26(24)30-37-29-21/h5-7,10-12,14,16,18,22,32H,3-4,8-9,13,15,17H2,1-2H3
InChIKeyPMEWVCPLRWDKSG-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.99
Rot. Bonds7

About N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-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)-3-methylbutyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 67713730) 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]-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)-3-methylbutyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID67713730
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]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)CC(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C28H31N3O5S2/c1-18(2)17-22(25-27(32)20-13-8-3-4-9-15-23(20)36-28(25)33)31(19-11-6-5-7-12-19)38(34,35)24-16-10-14-21-26(24)30-37-29-21/h5-7,10-12,14,16,18,22,32H,3-4,8-9,13,15,17H2,1-2H3
InChIKeyPMEWVCPLRWDKSG-UHFFFAOYSA-N
XLogP5.99
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.99
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)-3-methylbutyl]-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)-3-methylbutyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide (CID 67713730) is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-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)-3-methylbutyl]-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)-3-methylbutyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide is CC(C)CC(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)-3-methylbutyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is PMEWVCPLRWDKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S2/c1-18(2)17-22(25-27(32)20-13-8-3-4-9-15-23(20)36-28(25)33)31(19-11-6-5-7-12-19)38(34,35)24-16-10-14-21-26(24)30-37-29-21/h5-7,10-12,14,16,18,22,32H,3-4,8-9,13,15,17H2,1-2H3.
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]-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)-3-methylbutyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 553.71 g/mol, XLogP of 5.99, 7 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)-3-methylbutyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 67713730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).