N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide

C30H32FNO5S — CID 54688923

IUPACN-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=c1oc(C(CC2CC2)CC2CC2)cc(O)c1C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C1CC1
InChIInChI=1S/C30H32FNO5S/c31-23-10-12-25(13-11-23)38(35,36)32-24-3-1-2-21(16-24)28(20-8-9-20)29-26(33)17-27(37-30(29)34)22(14-18-4-5-18)15-19-6-7-19/h1-3,10-13,16-20,22,28,32-33H,4-9,14-15H2
InChIKeySLZNWUVSDZUVTO-UHFFFAOYSA-N
MW537.65 g/mol
LogP6.51
Rot. Bonds11

About N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide

N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 54688923) has the molecular formula C30H32FNO5S and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID54688923
Molecular FormulaC30H32FNO5S
Molecular Weight537.65 g/mol
Exact Mass537.20
IUPAC NameN-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=c1oc(C(CC2CC2)CC2CC2)cc(O)c1C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C1CC1
InChIInChI=1S/C30H32FNO5S/c31-23-10-12-25(13-11-23)38(35,36)32-24-3-1-2-21(16-24)28(20-8-9-20)29-26(33)17-27(37-30(29)34)22(14-18-4-5-18)15-19-6-7-19/h1-3,10-13,16-20,22,28,32-33H,4-9,14-15H2
InChIKeySLZNWUVSDZUVTO-UHFFFAOYSA-N
XLogP6.51
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

Pnu 103017
CID 54692909
N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta(B)Pyran-3-Yl)Methyl)Phenylbenzensulfonamide
CID 54687250
Pnu 103265
CID 54688879
Sulfonamide-Substituted Cyclooctylpyranone deriv. 34i
CID 54688943
4-Cyano-N-[3-[1-(5,6,7,8,9,10-hexahydro-4-hydroxy-2-oxo-2H-cycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide
CID 54688978
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
4-chloro-N-[3-(1-{4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl}propyl)phenyl]benzene-1-sulfonamide
CID 54682801
Sulfonamide-Substituted Cyclooctylpyranone deriv. 34g
CID 54682805
N-(3-(Cyclopropyl(4-hydroxy-2-oxo-6-(1-(phenylmethyl)propyl)-2H-pyran-3-yl)methyl)phenyl)-4-cyanobenzenesulfonamide
CID 54682808
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35h
CID 54682809
Sulfonamide-Substituted Cyclooctylpyranone deriv. 33e
CID 54685678
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45b
CID 54685679

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide (CID 54688923) is N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide is O=c1oc(C(CC2CC2)CC2CC2)cc(O)c1C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C1CC1.
What is the InChIKey of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is SLZNWUVSDZUVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO5S/c31-23-10-12-25(13-11-23)38(35,36)32-24-3-1-2-21(16-24)28(20-8-9-20)29-26(33)17-27(37-30(29)34)22(14-18-4-5-18)15-19-6-7-19/h1-3,10-13,16-20,22,28,32-33H,4-9,14-15H2.
What are the key properties of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide?
N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 537.65 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 54688923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).