N-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide

C26H18ClFN2O4S — CID 147915791

IUPACN-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccc(Cl)cc1
InChIInChI=1S/C26H18ClFN2O4S/c27-19-5-9-22(10-6-19)30-24-15-18(4-13-25(24)34-16-26(30)31)17-2-1-3-21(14-17)29-35(32,33)23-11-7-20(28)8-12-23/h1-15,29H,16H2
InChIKeyIHAODVCPDZGDPI-UHFFFAOYSA-N
MW508.96 g/mol
LogP6.00
Rot. Bonds5

About N-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide

N-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 147915791) has the molecular formula C26H18ClFN2O4S and a molecular weight of 508.96 g/mol. Its IUPAC name is N-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID147915791
Molecular FormulaC26H18ClFN2O4S
Molecular Weight508.96 g/mol
Exact Mass508.07
IUPAC NameN-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccc(Cl)cc1
InChIInChI=1S/C26H18ClFN2O4S/c27-19-5-9-22(10-6-19)30-24-15-18(4-13-25(24)34-16-26(30)31)17-2-1-3-21(14-17)29-35(32,33)23-11-7-20(28)8-12-23/h1-15,29H,16H2
InChIKeyIHAODVCPDZGDPI-UHFFFAOYSA-N
XLogP6.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide (CID 147915791) is N-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide is O=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccc(Cl)cc1.
What is the InChIKey of N-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is IHAODVCPDZGDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN2O4S/c27-19-5-9-22(10-6-19)30-24-15-18(4-13-25(24)34-16-26(30)31)17-2-1-3-21(14-17)29-35(32,33)23-11-7-20(28)8-12-23/h1-15,29H,16H2.
What are the key properties of N-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide?
N-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 508.96 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-chlorophenyl)-3-oxo-1,4-benzoxazin-6-yl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 147915791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).