ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate

C25H26FNO4S — CID 15997900

IUPACethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N(Cc2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C25H26FNO4S/c1-4-31-25(28)16-20-9-13-23(14-10-20)27(17-21-7-11-22(26)12-8-21)32(29,30)24-15-18(2)5-6-19(24)3/h5-15H,4,16-17H2,1-3H3
InChIKeyVQZONGXAXIKLQY-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.94
Rot. Bonds8

About ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate

ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate (PubChem CID 15997900) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate
PubChem CID15997900
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Nameethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N(Cc2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C25H26FNO4S/c1-4-31-25(28)16-20-9-13-23(14-10-20)27(17-21-7-11-22(26)12-8-21)32(29,30)24-15-18(2)5-6-19(24)3/h5-15H,4,16-17H2,1-3H3
InChIKeyVQZONGXAXIKLQY-UHFFFAOYSA-N
XLogP4.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]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

2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-oxidoacetamide
CID 20967337
N-benzyl-5-fluoro-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 46022824
N-(4-aminophenyl)-N-ethyl-2,5-dimethylbenzenesulfonamide
CID 63234087
ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 61021456
N-[(3,4-dimethoxyphenyl)methyl]-4-fluoro-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
CID 42841963
2-(4-fluoro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 2988323
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
N-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 46152667
N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137427
N-[(3,4-dimethoxyphenyl)methyl]-5-fluoro-2-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 46023083
N-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 162650214
ethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate
CID 60579266

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate (CID 15997900) is ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(N(Cc2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate?
The InChIKey is VQZONGXAXIKLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-4-31-25(28)16-20-9-13-23(14-10-20)27(17-21-7-11-22(26)12-8-21)32(29,30)24-15-18(2)5-6-19(24)3/h5-15H,4,16-17H2,1-3H3.
What are the key properties of ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate?
ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate has a molecular weight of 455.55 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate is sourced from PubChem (CID 15997900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).