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

C26H30N2O5S — CID 54691022

IUPACN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]pyridine-2-sulfonamide
SMILESCCCC(c1cccc(NS(=O)(=O)c2ccccn2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C26H30N2O5S/c1-2-10-20(24-25(29)21-13-5-3-4-6-14-22(21)33-26(24)30)18-11-9-12-19(17-18)28-34(31,32)23-15-7-8-16-27-23/h7-9,11-12,15-17,20,28-29H,2-6,10,13-14H2,1H3
InChIKeyNDJZQIFDZSXSGR-UHFFFAOYSA-N
MW482.60 g/mol
LogP5.13
Rot. Bonds7

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

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]pyridine-2-sulfonamide (PubChem CID 54691022) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]pyridine-2-sulfonamide
PubChem CID54691022
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]pyridine-2-sulfonamide
SMILESCCCC(c1cccc(NS(=O)(=O)c2ccccn2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C26H30N2O5S/c1-2-10-20(24-25(29)21-13-5-3-4-6-14-22(21)33-26(24)30)18-11-9-12-19(17-18)28-34(31,32)23-15-7-8-16-27-23/h7-9,11-12,15-17,20,28-29H,2-6,10,13-14H2,1H3
InChIKeyNDJZQIFDZSXSGR-UHFFFAOYSA-N
XLogP5.13
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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)butyl]phenyl]pyridine-2-sulfonamide?
The IUPAC name of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]pyridine-2-sulfonamide (CID 54691022) is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]pyridine-2-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)butyl]phenyl]pyridine-2-sulfonamide?
The canonical SMILES for N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]pyridine-2-sulfonamide is CCCC(c1cccc(NS(=O)(=O)c2ccccn2)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)butyl]phenyl]pyridine-2-sulfonamide?
The InChIKey is NDJZQIFDZSXSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-2-10-20(24-25(29)21-13-5-3-4-6-14-22(21)33-26(24)30)18-11-9-12-19(17-18)28-34(31,32)23-15-7-8-16-27-23/h7-9,11-12,15-17,20,28-29H,2-6,10,13-14H2,1H3.
What are the key properties of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]pyridine-2-sulfonamide?
N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 482.60 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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)butyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 54691022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).