N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide

C27H28FNO5S — CID 54688935

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3F)c1)C1CC1)CCCCCC2
InChIInChI=1S/C27H28FNO5S/c28-21-11-5-6-13-23(21)35(32,33)29-19-9-7-8-18(16-19)24(17-14-15-17)25-26(30)20-10-3-1-2-4-12-22(20)34-27(25)31/h5-9,11,13,16-17,24,29-30H,1-4,10,12,14-15H2
InChIKeyMBBXMXNWNNAESD-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.49
Rot. Bonds6

About N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 54688935) has the molecular formula C27H28FNO5S and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide
PubChem CID54688935
Molecular FormulaC27H28FNO5S
Molecular Weight497.59 g/mol
Exact Mass497.17
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3F)c1)C1CC1)CCCCCC2
InChIInChI=1S/C27H28FNO5S/c28-21-11-5-6-13-23(21)35(32,33)29-19-9-7-8-18(16-19)24(17-14-15-17)25-26(30)20-10-3-1-2-4-12-22(20)34-27(25)31/h5-9,11,13,16-17,24,29-30H,1-4,10,12,14-15H2
InChIKeyMBBXMXNWNNAESD-UHFFFAOYSA-N
XLogP5.49
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide (CID 54688935) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3F)c1)C1CC1)CCCCCC2.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is MBBXMXNWNNAESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO5S/c28-21-11-5-6-13-23(21)35(32,33)29-19-9-7-8-18(16-19)24(17-14-15-17)25-26(30)20-10-3-1-2-4-12-22(20)34-27(25)31/h5-9,11,13,16-17,24,29-30H,1-4,10,12,14-15H2.
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 497.59 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 54688935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).