methyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate

C23H19F4NO4S — CID 3407588

IUPACmethyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H19F4NO4S/c1-32-22(29)13-16-9-11-19(12-10-16)28(15-17-5-2-3-8-21(17)24)33(30,31)20-7-4-6-18(14-20)23(25,26)27/h2-12,14H,13,15H2,1H3
InChIKeyCSTHMGSMWDLFTN-UHFFFAOYSA-N
MW481.47 g/mol
LogP4.96
Rot. Bonds7

About methyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate

methyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate (PubChem CID 3407588) has the molecular formula C23H19F4NO4S and a molecular weight of 481.47 g/mol. Its IUPAC name is methyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate
PubChem CID3407588
Molecular FormulaC23H19F4NO4S
Molecular Weight481.47 g/mol
Exact Mass481.10
IUPAC Namemethyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H19F4NO4S/c1-32-22(29)13-16-9-11-19(12-10-16)28(15-17-5-2-3-8-21(17)24)33(30,31)20-7-4-6-18(14-20)23(25,26)27/h2-12,14H,13,15H2,1H3
InChIKeyCSTHMGSMWDLFTN-UHFFFAOYSA-N
XLogP4.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl {4-[[(4-chlorophenyl)sulfonyl](2-fluorobenzyl)amino]phenyl}acetate
CID 3407589
Methyl {4-[[(4-bromophenyl)sulfonyl](2-fluorobenzyl)amino]phenyl}acetate
CID 3407590
Methyl (4-{(2-fluorobenzyl)[(4-methylphenyl)sulfonyl]amino}phenyl)acetate
CID 3407594
methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate
CID 127030331
Methyl 8-(4-methylphenyl)sulfonyl-4-phenyl-12-(trifluoromethyl)-8-azatricyclo[7.4.0.03,6]trideca-1(9),2,6,10,12-pentaene-4-carboxylate
CID 162401608
(3Z)-8-fluoro-4-(2-fluorophenyl)-8-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one
CID 162405363
(3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one
CID 162405364
(4E)-10,10-difluoro-5-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azabicyclo[9.4.0]pentadeca-1(15),4,11,13-tetraen-9-one
CID 168346870
(5S)-10,10-difluoro-2-(4-methylphenyl)sulfonyl-5-phenyl-8-oxa-2-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
CID 168346872
(3Z)-8,8-difluoro-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one
CID 168346877
Methyl 2-(4-{N-[(2-fluorophenyl)methyl]2,5-dichlorobenzenesulfonamido}phenyl)acetate
CID 3407591
Methyl 2-(4-{N-[(2-fluorophenyl)methyl]2,4,6-trimethylbenzenesulfonamido}phenyl)acetate
CID 3407592

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate (CID 3407588) is methyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate is COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate?
The InChIKey is CSTHMGSMWDLFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4NO4S/c1-32-22(29)13-16-9-11-19(12-10-16)28(15-17-5-2-3-8-21(17)24)33(30,31)20-7-4-6-18(14-20)23(25,26)27/h2-12,14H,13,15H2,1H3.
What are the key properties of methyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate?
methyl 2-[4-[(2-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate has a molecular weight of 481.47 g/mol, XLogP of 4.96, 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-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetate is sourced from PubChem (CID 3407588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).