[4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate

C28H26FNO7S2 — CID 23539400

IUPAC[4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(F)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C28H26FNO7S2/c1-18-5-12-22(13-6-18)39(33,34)30-26-14-9-20(15-25(26)29)24-17-27(35-2)23(16-28(24)36-3)19-7-10-21(11-8-19)37-38(4,31)32/h5-17,30H,1-4H3
InChIKeyVIHYTQXDJTYYES-UHFFFAOYSA-N
MW571.65 g/mol
LogP5.62
Rot. Bonds9

About [4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate

[4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate (PubChem CID 23539400) has the molecular formula C28H26FNO7S2 and a molecular weight of 571.65 g/mol. Its IUPAC name is [4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
PubChem CID23539400
Molecular FormulaC28H26FNO7S2
Molecular Weight571.65 g/mol
Exact Mass571.11
IUPAC Name[4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(F)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C28H26FNO7S2/c1-18-5-12-22(13-6-18)39(33,34)30-26-14-9-20(15-25(26)29)24-17-27(35-2)23(16-28(24)36-3)19-7-10-21(11-8-19)37-38(4,31)32/h5-17,30H,1-4H3
InChIKeyVIHYTQXDJTYYES-UHFFFAOYSA-N
XLogP5.62
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 23538895
[4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate
CID 23539092
3-amino-N-(2-fluoro-4-methylphenyl)-4-methoxybenzenesulfonamide
CID 28890673
4-ethoxy-N-(2-fluoro-4-methylphenyl)benzenesulfonamide
CID 8523206
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
N-(5-methoxy-2-phenylphenyl)-4-methylbenzenesulfonamide
CID 169370137
N-[2-methoxy-4-[[3-methoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 1101866
N-(2,4-difluorophenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 900628
4-fluoro-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]benzenesulfonamide
CID 8519475
N-(5-fluoro-4-methoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373058
N-(5-methoxy-2-methylphenyl)-4-methylbenzenesulfonamide
CID 5146130
N-[4-chloro-2-(3-methoxyphenyl)phenyl]-4-methylbenzenesulfonamide
CID 135075139

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate (CID 23539400) is [4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(F)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The InChIKey is VIHYTQXDJTYYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO7S2/c1-18-5-12-22(13-6-18)39(33,34)30-26-14-9-20(15-25(26)29)24-17-27(35-2)23(16-28(24)36-3)19-7-10-21(11-8-19)37-38(4,31)32/h5-17,30H,1-4H3.
What are the key properties of [4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
[4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate has a molecular weight of 571.65 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23539400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).