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

C27H25N3O6S2 — CID 54735721

IUPACN-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C1CCCCCc2oc(=O)c(C(c3cccc(NS(=O)(=O)c4cccc5nsnc45)c3)C3CC3)c(O)c21
InChIInChI=1S/C27H25N3O6S2/c31-19-9-2-1-3-10-20-23(19)26(32)24(27(33)36-20)22(15-12-13-15)16-6-4-7-17(14-16)30-38(34,35)21-11-5-8-18-25(21)29-37-28-18/h4-8,11,14-15,22,30,32H,1-3,9-10,12-13H2
InChIKeyGQVUGZYBKKFIAE-UHFFFAOYSA-N
MW551.65 g/mol
LogP4.99
Rot. Bonds6

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

N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 54735721) has the molecular formula C27H25N3O6S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID54735721
Molecular FormulaC27H25N3O6S2
Molecular Weight551.65 g/mol
Exact Mass551.12
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C1CCCCCc2oc(=O)c(C(c3cccc(NS(=O)(=O)c4cccc5nsnc45)c3)C3CC3)c(O)c21
InChIInChI=1S/C27H25N3O6S2/c31-19-9-2-1-3-10-20-23(19)26(32)24(27(33)36-20)22(15-12-13-15)16-6-4-7-17(14-16)30-38(34,35)21-11-5-8-18-25(21)29-37-28-18/h4-8,11,14-15,22,30,32H,1-3,9-10,12-13H2
InChIKeyGQVUGZYBKKFIAE-UHFFFAOYSA-N
XLogP4.99
TPSA139.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 54735721) is N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C1CCCCCc2oc(=O)c(C(c3cccc(NS(=O)(=O)c4cccc5nsnc45)c3)C3CC3)c(O)c21.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is GQVUGZYBKKFIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S2/c31-19-9-2-1-3-10-20-23(19)26(32)24(27(33)36-20)22(15-12-13-15)16-6-4-7-17(14-16)30-38(34,35)21-11-5-8-18-25(21)29-37-28-18/h4-8,11,14-15,22,30,32H,1-3,9-10,12-13H2.
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 551.65 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 54735721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).