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

C27H30FNO5S — CID 54685789

IUPAC4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide
SMILESCC(C)C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C27H30FNO5S/c1-17(2)24(25-26(30)22-10-5-3-4-6-11-23(22)34-27(25)31)18-8-7-9-20(16-18)29-35(32,33)21-14-12-19(28)13-15-21/h7-9,12-17,24,29-30H,3-6,10-11H2,1-2H3
InChIKeyFDBMQZFGLNMCLV-UHFFFAOYSA-N
MW499.60 g/mol
LogP5.73
Rot. Bonds6

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

4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide (PubChem CID 54685789) has the molecular formula C27H30FNO5S and a molecular weight of 499.60 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide
PubChem CID54685789
Molecular FormulaC27H30FNO5S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide
SMILESCC(C)C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C27H30FNO5S/c1-17(2)24(25-26(30)22-10-5-3-4-6-11-23(22)34-27(25)31)18-8-7-9-20(16-18)29-35(32,33)21-14-12-19(28)13-15-21/h7-9,12-17,24,29-30H,3-6,10-11H2,1-2H3
InChIKeyFDBMQZFGLNMCLV-UHFFFAOYSA-N
XLogP5.73
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide (CID 54685789) is 4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide is CC(C)C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of 4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide?
The InChIKey is FDBMQZFGLNMCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO5S/c1-17(2)24(25-26(30)22-10-5-3-4-6-11-23(22)34-27(25)31)18-8-7-9-20(16-18)29-35(32,33)21-14-12-19(28)13-15-21/h7-9,12-17,24,29-30H,3-6,10-11H2,1-2H3.
What are the key properties of 4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide?
4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide has a molecular weight of 499.60 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54685789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).