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

C30H32N2O5S — CID 54685792

IUPACN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]quinoline-8-sulfonamide
SMILESCCCC(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C30H32N2O5S/c1-2-10-23(27-29(33)24-15-5-3-4-6-16-25(24)37-30(27)34)21-12-7-14-22(19-21)32-38(35,36)26-17-8-11-20-13-9-18-31-28(20)26/h7-9,11-14,17-19,23,32-33H,2-6,10,15-16H2,1H3
InChIKeyUJHPSSIRIQYFHE-UHFFFAOYSA-N
MW532.66 g/mol
LogP6.29
Rot. Bonds7

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

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]quinoline-8-sulfonamide (PubChem CID 54685792) has the molecular formula C30H32N2O5S and a molecular weight of 532.66 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]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]quinoline-8-sulfonamide
PubChem CID54685792
Molecular FormulaC30H32N2O5S
Molecular Weight532.66 g/mol
Exact Mass532.20
IUPAC NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]quinoline-8-sulfonamide
SMILESCCCC(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C30H32N2O5S/c1-2-10-23(27-29(33)24-15-5-3-4-6-16-25(24)37-30(27)34)21-12-7-14-22(19-21)32-38(35,36)26-17-8-11-20-13-9-18-31-28(20)26/h7-9,11-14,17-19,23,32-33H,2-6,10,15-16H2,1H3
InChIKeyUJHPSSIRIQYFHE-UHFFFAOYSA-N
XLogP6.29
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 56.29
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]quinoline-8-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]quinoline-8-sulfonamide (CID 54685792) is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]quinoline-8-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]quinoline-8-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]quinoline-8-sulfonamide is CCCC(c1cccc(NS(=O)(=O)c2cccc3cccnc23)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]quinoline-8-sulfonamide?
The InChIKey is UJHPSSIRIQYFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5S/c1-2-10-23(27-29(33)24-15-5-3-4-6-16-25(24)37-30(27)34)21-12-7-14-22(19-21)32-38(35,36)26-17-8-11-20-13-9-18-31-28(20)26/h7-9,11-14,17-19,23,32-33H,2-6,10,15-16H2,1H3.
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]quinoline-8-sulfonamide?
N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 532.66 g/mol, XLogP of 6.29, 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]quinoline-8-sulfonamide is sourced from PubChem (CID 54685792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).