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

C30H32N2O5S — CID 54688981

IUPACN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]quinoline-8-sulfonamide
SMILESCC(C)C(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C30H32N2O5S/c1-19(2)26(27-29(33)23-14-5-3-4-6-15-24(23)37-30(27)34)21-11-7-13-22(18-21)32-38(35,36)25-16-8-10-20-12-9-17-31-28(20)25/h7-13,16-19,26,32-33H,3-6,14-15H2,1-2H3
InChIKeyLKWOENQGRXKRQP-UHFFFAOYSA-N
MW532.66 g/mol
LogP6.14
Rot. Bonds6

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

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]quinoline-8-sulfonamide (PubChem CID 54688981) 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)-2-methylpropyl]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)-2-methylpropyl]phenyl]quinoline-8-sulfonamide
PubChem CID54688981
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)-2-methylpropyl]phenyl]quinoline-8-sulfonamide
SMILESCC(C)C(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C30H32N2O5S/c1-19(2)26(27-29(33)23-14-5-3-4-6-15-24(23)37-30(27)34)21-11-7-13-22(18-21)32-38(35,36)25-16-8-10-20-12-9-17-31-28(20)25/h7-13,16-19,26,32-33H,3-6,14-15H2,1-2H3
InChIKeyLKWOENQGRXKRQP-UHFFFAOYSA-N
XLogP6.14
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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)-2-methylpropyl]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)-2-methylpropyl]phenyl]quinoline-8-sulfonamide (CID 54688981) is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]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)-2-methylpropyl]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)-2-methylpropyl]phenyl]quinoline-8-sulfonamide is CC(C)C(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)-2-methylpropyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is LKWOENQGRXKRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5S/c1-19(2)26(27-29(33)23-14-5-3-4-6-15-24(23)37-30(27)34)21-11-7-13-22(18-21)32-38(35,36)25-16-8-10-20-12-9-17-31-28(20)25/h7-13,16-19,26,32-33H,3-6,14-15H2,1-2H3.
What are the key properties of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]quinoline-8-sulfonamide?
N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 532.66 g/mol, XLogP of 6.14, 6 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)-2-methylpropyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 54688981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).