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

C28H28F3NO6S — CID 54688954

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C28H28F3NO6S/c29-28(30,31)38-20-12-14-21(15-13-20)39(35,36)32-19-7-5-6-18(16-19)24(17-10-11-17)25-26(33)22-8-3-1-2-4-9-23(22)37-27(25)34/h5-7,12-17,24,32-33H,1-4,8-11H2
InChIKeyWDXOTQOJUSCXDL-UHFFFAOYSA-N
MW563.59 g/mol
LogP6.25
Rot. Bonds7

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 54688954) has the molecular formula C28H28F3NO6S and a molecular weight of 563.59 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]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID54688954
Molecular FormulaC28H28F3NO6S
Molecular Weight563.59 g/mol
Exact Mass563.16
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C28H28F3NO6S/c29-28(30,31)38-20-12-14-21(15-13-20)39(35,36)32-19-7-5-6-18(16-19)24(17-10-11-17)25-26(33)22-8-3-1-2-4-9-23(22)37-27(25)34/h5-7,12-17,24,32-33H,1-4,8-11H2
InChIKeyWDXOTQOJUSCXDL-UHFFFAOYSA-N
XLogP6.25
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta(B)Pyran-3-Yl)Methyl)Phenylbenzensulfonamide
CID 54687250
N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}-3-methylbenzene-1-sulfonamide
CID 54682799
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35o
CID 54682802
Sulfonamide-Substituted Cyclooctylpyranone deriv. 34g
CID 54682805
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45b
CID 54685679
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45d
CID 54685680
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35p
CID 54685690
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45c
CID 54685789
N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}-2-methylbenzene-1-sulfonamide
CID 54688877
N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}-4-methylbenzene-1-sulfonamide
CID 54688878
N-(3-{cyclopropyl[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxo-2H-pyran-3-yl]methyl}phenyl)-4-fluorobenzene-1-sulfonamide
CID 54688923
N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)-2H-pyran-3-yl]methyl}phenyl)-4-methoxybenzene-1-sulfonamide
CID 54688928

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]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 54688954) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.
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]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)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]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WDXOTQOJUSCXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO6S/c29-28(30,31)38-20-12-14-21(15-13-20)39(35,36)32-19-7-5-6-18(16-19)24(17-10-11-17)25-26(33)22-8-3-1-2-4-9-23(22)37-27(25)34/h5-7,12-17,24,32-33H,1-4,8-11H2.
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]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 563.59 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 54688954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).