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

C22H18Cl2FNO4S — CID 3407591

IUPACmethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C22H18Cl2FNO4S/c1-30-22(27)12-15-6-9-18(10-7-15)26(14-16-4-2-3-5-20(16)25)31(28,29)21-13-17(23)8-11-19(21)24/h2-11,13H,12,14H2,1H3
InChIKeyQROGBJWQPYXULJ-UHFFFAOYSA-N
MW482.36 g/mol
LogP5.24
Rot. Bonds7

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

methyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate (PubChem CID 3407591) has the molecular formula C22H18Cl2FNO4S and a molecular weight of 482.36 g/mol. Its IUPAC name is methyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate
PubChem CID3407591
Molecular FormulaC22H18Cl2FNO4S
Molecular Weight482.36 g/mol
Exact Mass481.03
IUPAC Namemethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C22H18Cl2FNO4S/c1-30-22(27)12-15-6-9-18(10-7-15)26(14-16-4-2-3-5-20(16)25)31(28,29)21-13-17(23)8-11-19(21)24/h2-11,13H,12,14H2,1H3
InChIKeyQROGBJWQPYXULJ-UHFFFAOYSA-N
XLogP5.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate with MolForge

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Related Compounds

Methyl {4-[[(4-chlorophenyl)sulfonyl](2-fluorobenzyl)amino]phenyl}acetate
CID 3407589
Methyl (4-{(2-fluorobenzyl)[(4-methylphenyl)sulfonyl]amino}phenyl)acetate
CID 3407594
Ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate
CID 164616003
2-[4-[(2,5-Dichlorophenyl)sulfonyl-ethylamino]phenyl]acetic acid
CID 164611385
2-(3-But-3-ynyldiazirin-3-yl)ethyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-ethylamino]phenyl]acetate
CID 164621514
2-[4-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid
CID 177371413
2-[3-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid
CID 177371414
1-[4-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 177371415
3-[4-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid
CID 177371417
Methyl 2-(4-{N-[(2-fluorophenyl)methyl]3-(trifluoromethyl)benzenesulfonamido}phenyl)acetate
CID 3407588
Methyl 2-(4-{N-[(2-fluorophenyl)methyl]4-cyclohexylbenzenesulfonamido}phenyl)acetate
CID 3407596
Ethyl 2-(4-{N-[(4-fluorophenyl)methyl]4-(propan-2-YL)benzenesulfonamido}phenyl)acetate
CID 4349090

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate (CID 3407591) is methyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate is COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of methyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
The InChIKey is QROGBJWQPYXULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FNO4S/c1-30-22(27)12-15-6-9-18(10-7-15)26(14-16-4-2-3-5-20(16)25)31(28,29)21-13-17(23)8-11-19(21)24/h2-11,13H,12,14H2,1H3.
What are the key properties of methyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
methyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate has a molecular weight of 482.36 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate is sourced from PubChem (CID 3407591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).