N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide

C26H22FNO5S — CID 54741126

IUPACN-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=C1OC(c2ccccc2)C(O)=C1C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C1CC1
InChIInChI=1S/C26H22FNO5S/c27-19-11-13-21(14-12-19)34(31,32)28-20-8-4-7-18(15-20)22(16-9-10-16)23-24(29)25(33-26(23)30)17-5-2-1-3-6-17/h1-8,11-16,22,25,28-29H,9-10H2
InChIKeyGVDHRBSWIHDFEH-UHFFFAOYSA-N
MW479.53 g/mol
LogP5.23
Rot. Bonds7

About N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide

N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 54741126) has the molecular formula C26H22FNO5S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID54741126
Molecular FormulaC26H22FNO5S
Molecular Weight479.53 g/mol
Exact Mass479.12
IUPAC NameN-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=C1OC(c2ccccc2)C(O)=C1C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C1CC1
InChIInChI=1S/C26H22FNO5S/c27-19-11-13-21(14-12-19)34(31,32)28-20-8-4-7-18(15-20)22(16-9-10-16)23-24(29)25(33-26(23)30)17-5-2-1-3-6-17/h1-8,11-16,22,25,28-29H,9-10H2
InChIKeyGVDHRBSWIHDFEH-UHFFFAOYSA-N
XLogP5.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide
CID 54737596
4-fluoro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 26968411
N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide
CID 70120747
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
3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 70200888
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
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
N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 70199804
4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide
CID 54693185
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-(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-isocyanobenzenesulfonamide
CID 59964664

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide (CID 54741126) is N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide is O=C1OC(c2ccccc2)C(O)=C1C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C1CC1.
What is the InChIKey of N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is GVDHRBSWIHDFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO5S/c27-19-11-13-21(14-12-19)34(31,32)28-20-8-4-7-18(15-20)22(16-9-10-16)23-24(29)25(33-26(23)30)17-5-2-1-3-6-17/h1-8,11-16,22,25,28-29H,9-10H2.
What are the key properties of N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 479.53 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 54741126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).