methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate

C32H25Cl3F3NO5S — CID 11456753

IUPACmethyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)Cc1ccccc1
InChIInChI=1S/C32H25Cl3F3NO5S/c1-44-31(41)23(14-20-6-3-2-4-7-20)17-30(40)22-8-5-9-24(16-22)39(45(42,43)25-11-13-28(34)29(35)18-25)19-21-10-12-27(33)26(15-21)32(36,37)38/h2-13,15-16,18,23H,14,17,19H2,1H3
InChIKeyPEJZCXALXBAFHO-UHFFFAOYSA-N
MW698.97 g/mol
LogP8.67
Rot. Bonds11

About methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate

methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate (PubChem CID 11456753) has the molecular formula C32H25Cl3F3NO5S and a molecular weight of 698.97 g/mol. Its IUPAC name is methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate
PubChem CID11456753
Molecular FormulaC32H25Cl3F3NO5S
Molecular Weight698.97 g/mol
Exact Mass697.05
IUPAC Namemethyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)Cc1ccccc1
InChIInChI=1S/C32H25Cl3F3NO5S/c1-44-31(41)23(14-20-6-3-2-4-7-20)17-30(40)22-8-5-9-24(16-22)39(45(42,43)25-11-13-28(34)29(35)18-25)19-21-10-12-27(33)26(15-21)32(36,37)38/h2-13,15-16,18,23H,14,17,19H2,1H3
InChIKeyPEJZCXALXBAFHO-UHFFFAOYSA-N
XLogP8.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.97
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
CID 11308610
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100535571
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132647523
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125101518
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132645902
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125085257
(2S)-N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100692380
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233284
2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132644252
ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893211
(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125085871
methyl 2-(N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50889553

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate (CID 11456753) is methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate is COC(=O)C(CC(=O)c1cccc(N(Cc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate?
The InChIKey is PEJZCXALXBAFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl3F3NO5S/c1-44-31(41)23(14-20-6-3-2-4-7-20)17-30(40)22-8-5-9-24(16-22)39(45(42,43)25-11-13-28(34)29(35)18-25)19-21-10-12-27(33)26(15-21)32(36,37)38/h2-13,15-16,18,23H,14,17,19H2,1H3.
What are the key properties of methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate?
methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate has a molecular weight of 698.97 g/mol, XLogP of 8.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-4-oxobutanoate is sourced from PubChem (CID 11456753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).