5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide

C28H33N3O5S — CID 54488042

IUPAC5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
SMILESCC(C)(C)C(c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1)C1C(=O)OC2CCCCCCC2C1=O
InChIInChI=1S/C28H33N3O5S/c1-28(2,3)25(24-26(32)21-11-6-4-5-7-12-22(21)36-27(24)33)19-9-8-10-20(15-19)31-37(34,35)23-14-13-18(16-29)17-30-23/h8-10,13-15,17,21-22,24-25,31H,4-7,11-12H2,1-3H3
InChIKeyXTTFGNAFZAWQSK-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.96
Rot. Bonds5

About 5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide

5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide (PubChem CID 54488042) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
PubChem CID54488042
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
SMILESCC(C)(C)C(c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1)C1C(=O)OC2CCCCCCC2C1=O
InChIInChI=1S/C28H33N3O5S/c1-28(2,3)25(24-26(32)21-11-6-4-5-7-12-22(21)36-27(24)33)19-9-8-10-20(15-19)31-37(34,35)23-14-13-18(16-29)17-30-23/h8-10,13-15,17,21-22,24-25,31H,4-7,11-12H2,1-3H3
InChIKeyXTTFGNAFZAWQSK-UHFFFAOYSA-N
XLogP4.96
TPSA126.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide?
The IUPAC name of 5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide (CID 54488042) is 5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide.
What is the SMILES notation for 5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide?
The canonical SMILES for 5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide is CC(C)(C)C(c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1)C1C(=O)OC2CCCCCCC2C1=O.
What is the InChIKey of 5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide?
The InChIKey is XTTFGNAFZAWQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-28(2,3)25(24-26(32)21-11-6-4-5-7-12-22(21)36-27(24)33)19-9-8-10-20(15-19)31-37(34,35)23-14-13-18(16-29)17-30-23/h8-10,13-15,17,21-22,24-25,31H,4-7,11-12H2,1-3H3.
What are the key properties of 5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide?
5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 523.66 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[3-[1-(2,4-dioxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 54488042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).