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

C27H27F2NO5S — CID 54688961

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccc(F)cc3F)c1)C1CC1)CCCCCC2
InChIInChI=1S/C27H27F2NO5S/c28-18-12-13-23(21(29)15-18)36(33,34)30-19-7-5-6-17(14-19)24(16-10-11-16)25-26(31)20-8-3-1-2-4-9-22(20)35-27(25)32/h5-7,12-16,24,30-31H,1-4,8-11H2
InChIKeyOXQRQJNKLWONLY-UHFFFAOYSA-N
MW515.58 g/mol
LogP5.63
Rot. Bonds6

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide (PubChem CID 54688961) has the molecular formula C27H27F2NO5S and a molecular weight of 515.58 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]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide
PubChem CID54688961
Molecular FormulaC27H27F2NO5S
Molecular Weight515.58 g/mol
Exact Mass515.16
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccc(F)cc3F)c1)C1CC1)CCCCCC2
InChIInChI=1S/C27H27F2NO5S/c28-18-12-13-23(21(29)15-18)36(33,34)30-19-7-5-6-17(14-19)24(16-10-11-16)25-26(31)20-8-3-1-2-4-9-22(20)35-27(25)32/h5-7,12-16,24,30-31H,1-4,8-11H2
InChIKeyOXQRQJNKLWONLY-UHFFFAOYSA-N
XLogP5.63
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2,4-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54688960
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 54688936
4-bromo-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54682809
4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54724864
2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide
CID 54724845
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 54724854
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(dimethylamino)benzenesulfonamide
CID 54688956
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-methoxybenzenesulfonamide
CID 54682802
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-isocyanobenzenesulfonamide
CID 59964664
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 54688967
3-[cyclopropyl-[3-(cyclopropylmethylamino)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
CID 54722216
[3-[cyclopropyl-(4-hydroxy-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-3-yl)methyl]phenyl]carbamic acid
CID 70064114

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]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide (CID 54688961) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide.
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]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccc(F)cc3F)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]-2,4-difluorobenzenesulfonamide?
The InChIKey is OXQRQJNKLWONLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO5S/c28-18-12-13-23(21(29)15-18)36(33,34)30-19-7-5-6-17(14-19)24(16-10-11-16)25-26(31)20-8-3-1-2-4-9-22(20)35-27(25)32/h5-7,12-16,24,30-31H,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]-2,4-difluorobenzenesulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 515.58 g/mol, XLogP of 5.63, 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]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 54688961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).