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

C27H27N3O5S2 — CID 54724949

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3cccc4nsnc34)c1)C1CC1)CCCCCC2
InChIInChI=1S/C27H27N3O5S2/c31-26-19-9-3-1-2-4-11-21(19)35-27(32)24(26)23(16-13-14-16)17-7-5-8-18(15-17)30-37(33,34)22-12-6-10-20-25(22)29-36-28-20/h5-8,10,12,15-16,23,30-31H,1-4,9,11,13-14H2
InChIKeySAJAZJVDRBQMPB-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.35
Rot. Bonds6

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 54724949) has the molecular formula C27H27N3O5S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID54724949
Molecular FormulaC27H27N3O5S2
Molecular Weight537.66 g/mol
Exact Mass537.14
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3cccc4nsnc34)c1)C1CC1)CCCCCC2
InChIInChI=1S/C27H27N3O5S2/c31-26-19-9-3-1-2-4-11-21(19)35-27(32)24(26)23(16-13-14-16)17-7-5-8-18(15-17)30-37(33,34)22-12-6-10-20-25(22)29-36-28-20/h5-8,10,12,15-16,23,30-31H,1-4,9,11,13-14H2
InChIKeySAJAZJVDRBQMPB-UHFFFAOYSA-N
XLogP5.35
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.35
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-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 54724949) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3cccc4nsnc34)c1)C1CC1)CCCCCC2.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is SAJAZJVDRBQMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S2/c31-26-19-9-3-1-2-4-11-21(19)35-27(32)24(26)23(16-13-14-16)17-7-5-8-18(15-17)30-37(33,34)22-12-6-10-20-25(22)29-36-28-20/h5-8,10,12,15-16,23,30-31H,1-4,9,11,13-14H2.
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 537.66 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 54724949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).