N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide

C26H22FNO6S — CID 54688908

IUPACN-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCOc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)C3CC3)c(=O)oc2c1
InChIInChI=1S/C26H22FNO6S/c1-33-19-9-12-21-22(14-19)34-26(30)24(25(21)29)23(15-5-6-15)16-3-2-4-18(13-16)28-35(31,32)20-10-7-17(27)8-11-20/h2-4,7-15,23,28-29H,5-6H2,1H3
InChIKeyJPNYRBVKJYFOBV-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.99
Rot. Bonds7

About N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide

N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 54688908) has the molecular formula C26H22FNO6S and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID54688908
Molecular FormulaC26H22FNO6S
Molecular Weight495.53 g/mol
Exact Mass495.12
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCOc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)C3CC3)c(=O)oc2c1
InChIInChI=1S/C26H22FNO6S/c1-33-19-9-12-21-22(14-19)34-26(30)24(25(21)29)23(15-5-6-15)16-3-2-4-18(13-16)28-35(31,32)20-10-7-17(27)8-11-20/h2-4,7-15,23,28-29H,5-6H2,1H3
InChIKeyJPNYRBVKJYFOBV-UHFFFAOYSA-N
XLogP4.99
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide (CID 54688908) is N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide is COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)C3CC3)c(=O)oc2c1.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is JPNYRBVKJYFOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO6S/c1-33-19-9-12-21-22(14-19)34-26(30)24(25(21)29)23(15-5-6-15)16-3-2-4-18(13-16)28-35(31,32)20-10-7-17(27)8-11-20/h2-4,7-15,23,28-29H,5-6H2,1H3.
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 495.53 g/mol, XLogP of 4.99, 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-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 54688908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).