2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide

C25H23FN2O6S — CID 69385574

IUPAC2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C#CCNC(=O)COCc3ccc(F)cc3)cc2)cc1O
InChIInChI=1S/C25H23FN2O6S/c1-33-24-13-10-21(15-23(24)29)28-35(31,32)22-11-6-18(7-12-22)3-2-14-27-25(30)17-34-16-19-4-8-20(26)9-5-19/h4-13,15,28-29H,14,16-17H2,1H3,(H,27,30)
InChIKeyJZZASDHXKALKMG-UHFFFAOYSA-N
MW498.53 g/mol
LogP3.03
Rot. Bonds9

About 2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide

2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide (PubChem CID 69385574) has the molecular formula C25H23FN2O6S and a molecular weight of 498.53 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide
PubChem CID69385574
Molecular FormulaC25H23FN2O6S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC Name2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C#CCNC(=O)COCc3ccc(F)cc3)cc2)cc1O
InChIInChI=1S/C25H23FN2O6S/c1-33-24-13-10-21(15-23(24)29)28-35(31,32)22-11-6-18(7-12-22)3-2-14-27-25(30)17-34-16-19-4-8-20(26)9-5-19/h4-13,15,28-29H,14,16-17H2,1H3,(H,27,30)
InChIKeyJZZASDHXKALKMG-UHFFFAOYSA-N
XLogP3.03
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[3-(4-fluorophenyl)prop-2-ynyl]acetamide
CID 90548184
2-(4-fluorophenyl)-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide
CID 34091807
N-(3-hydroxy-4-methoxyphenyl)-4-propan-2-ylbenzenesulfonamide
CID 8518583
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26698644
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 2290578
4-fluoro-N-[3-[(4-fluorophenyl)methoxymethyl]phenyl]benzenesulfonamide
CID 1490745
2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30401976
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-methoxyacetamide
CID 33102586
N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-3-(4-methylphenyl)propanamide
CID 16580146
N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide
CID 114840301
2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 28562504
2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide
CID 114777679

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide (CID 69385574) is 2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide is COc1ccc(NS(=O)(=O)c2ccc(C#CCNC(=O)COCc3ccc(F)cc3)cc2)cc1O.
What is the InChIKey of 2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide?
The InChIKey is JZZASDHXKALKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O6S/c1-33-24-13-10-21(15-23(24)29)28-35(31,32)22-11-6-18(7-12-22)3-2-14-27-25(30)17-34-16-19-4-8-20(26)9-5-19/h4-13,15,28-29H,14,16-17H2,1H3,(H,27,30).
What are the key properties of 2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide?
2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide has a molecular weight of 498.53 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methoxy]-N-[3-[4-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 69385574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).