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

C28H32FNO5S — CID 54685680

IUPAC4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]benzenesulfonamide
SMILESCC(C)CC(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C28H32FNO5S/c1-18(2)16-24(26-27(31)23-10-5-3-4-6-11-25(23)35-28(26)32)19-8-7-9-21(17-19)30-36(33,34)22-14-12-20(29)13-15-22/h7-9,12-15,17-18,24,30-31H,3-6,10-11,16H2,1-2H3
InChIKeyYQNOXGAZMZYQEE-UHFFFAOYSA-N
MW513.63 g/mol
LogP6.12
Rot. Bonds7

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

4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]benzenesulfonamide (PubChem CID 54685680) has the molecular formula C28H32FNO5S and a molecular weight of 513.63 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)-3-methylbutyl]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)-3-methylbutyl]phenyl]benzenesulfonamide
PubChem CID54685680
Molecular FormulaC28H32FNO5S
Molecular Weight513.63 g/mol
Exact Mass513.20
IUPAC Name4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]benzenesulfonamide
SMILESCC(C)CC(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C28H32FNO5S/c1-18(2)16-24(26-27(31)23-10-5-3-4-6-11-25(23)35-28(26)32)19-8-7-9-21(17-19)30-36(33,34)22-14-12-20(29)13-15-22/h7-9,12-15,17-18,24,30-31H,3-6,10-11,16H2,1-2H3
InChIKeyYQNOXGAZMZYQEE-UHFFFAOYSA-N
XLogP6.12
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.12
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)-3-methylbutyl]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)-3-methylbutyl]phenyl]benzenesulfonamide (CID 54685680) is 4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]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)-3-methylbutyl]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)-3-methylbutyl]phenyl]benzenesulfonamide is CC(C)CC(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)-3-methylbutyl]phenyl]benzenesulfonamide?
The InChIKey is YQNOXGAZMZYQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO5S/c1-18(2)16-24(26-27(31)23-10-5-3-4-6-11-25(23)35-28(26)32)19-8-7-9-21(17-19)30-36(33,34)22-14-12-20(29)13-15-22/h7-9,12-15,17-18,24,30-31H,3-6,10-11,16H2,1-2H3.
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)-3-methylbutyl]phenyl]benzenesulfonamide?
4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]benzenesulfonamide has a molecular weight of 513.63 g/mol, XLogP of 6.12, 7 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)-3-methylbutyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54685680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).