methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate

C20H23FN2O6S — CID 55708813

IUPACmethyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H23FN2O6S/c1-23(30(26,27)18-11-5-15(21)6-12-18)13-3-4-19(24)22-16-7-9-17(10-8-16)29-14-20(25)28-2/h5-12H,3-4,13-14H2,1-2H3,(H,22,24)
InChIKeyIFHZXGTVSVHPAL-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.42
Rot. Bonds10

About methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate

methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate (PubChem CID 55708813) has the molecular formula C20H23FN2O6S and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate
PubChem CID55708813
Molecular FormulaC20H23FN2O6S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Namemethyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H23FN2O6S/c1-23(30(26,27)18-11-5-15(21)6-12-18)13-3-4-19(24)22-16-7-9-17(10-8-16)29-14-20(25)28-2/h5-12H,3-4,13-14H2,1-2H3,(H,22,24)
InChIKeyIFHZXGTVSVHPAL-UHFFFAOYSA-N
XLogP2.42
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate 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-fluorophenyl)sulfonyl-methylamino]-N-[4-(2-methoxyphenoxy)phenyl]butanamide
CID 27901858
N-ethyl-4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]benzamide
CID 55802134
N-(3-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30845467
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(3-prop-2-enoxyphenyl)butanamide
CID 60574539
methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate
CID 60715335
4-fluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
CID 60602045
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(3-hydroxyphenyl)butanamide
CID 78791940
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(6-phenylmethoxy-3-pyridinyl)butanamide
CID 55878929
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-4-(4-fluorophenoxy)butanamide
CID 32945767
N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(2-fluorophenoxy)acetamide
CID 7948733
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 37121741

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate (CID 55708813) is methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate?
The InChIKey is IFHZXGTVSVHPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O6S/c1-23(30(26,27)18-11-5-15(21)6-12-18)13-3-4-19(24)22-16-7-9-17(10-8-16)29-14-20(25)28-2/h5-12H,3-4,13-14H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate?
methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate has a molecular weight of 438.48 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate is sourced from PubChem (CID 55708813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).