methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate

C36H27ClF4N2O5S — CID 68868552

IUPACmethyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C36H27ClF4N2O5S/c1-48-35(45)33(19-22-7-9-23(10-8-22)26-13-17-31(38)30(37)21-26)42-34(44)29-20-25(24-11-15-27(16-12-24)36(39,40)41)14-18-32(29)43-49(46,47)28-5-3-2-4-6-28/h2-18,20-21,33,43H,19H2,1H3,(H,42,44)
InChIKeyBEKFZPPJHUEGFB-UHFFFAOYSA-N
MW711.13 g/mol
LogP8.15
Rot. Bonds10

About methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate

methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate (PubChem CID 68868552) has the molecular formula C36H27ClF4N2O5S and a molecular weight of 711.13 g/mol. Its IUPAC name is methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
PubChem CID68868552
Molecular FormulaC36H27ClF4N2O5S
Molecular Weight711.13 g/mol
Exact Mass710.13
IUPAC Namemethyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C36H27ClF4N2O5S/c1-48-35(45)33(19-22-7-9-23(10-8-22)26-13-17-31(38)30(37)21-26)42-34(44)29-20-25(24-11-15-27(16-12-24)36(39,40)41)14-18-32(29)43-49(46,47)28-5-3-2-4-6-28/h2-18,20-21,33,43H,19H2,1H3,(H,42,44)
InChIKeyBEKFZPPJHUEGFB-UHFFFAOYSA-N
XLogP8.15
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.13
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 72959886
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 162603426
methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761
methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69208822
N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 91238770
N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide
CID 143002037
3-[[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-chlorobenzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 87913244
methyl 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717528
(2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717673
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide
CID 67555761
methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58717979

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?
The IUPAC name of methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate (CID 68868552) is methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate is COC(=O)C(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?
The InChIKey is BEKFZPPJHUEGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27ClF4N2O5S/c1-48-35(45)33(19-22-7-9-23(10-8-22)26-13-17-31(38)30(37)21-26)42-34(44)29-20-25(24-11-15-27(16-12-24)36(39,40)41)14-18-32(29)43-49(46,47)28-5-3-2-4-6-28/h2-18,20-21,33,43H,19H2,1H3,(H,42,44).
What are the key properties of methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?
methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate has a molecular weight of 711.13 g/mol, XLogP of 8.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate is sourced from PubChem (CID 68868552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).