methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate

C18H16ClF2NO3S — CID 55802568

IUPACmethyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C18H16ClF2NO3S/c1-25-16(23)11-22(10-12-2-6-14(19)7-3-12)17(24)13-4-8-15(9-5-13)26-18(20)21/h2-9,18H,10-11H2,1H3
InChIKeyIIBJNQVCYIGKQK-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.47
Rot. Bonds7

About methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate

methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate (PubChem CID 55802568) has the molecular formula C18H16ClF2NO3S and a molecular weight of 399.85 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate
PubChem CID55802568
Molecular FormulaC18H16ClF2NO3S
Molecular Weight399.85 g/mol
Exact Mass399.05
IUPAC Namemethyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C18H16ClF2NO3S/c1-25-16(23)11-22(10-12-2-6-14(19)7-3-12)17(24)13-4-8-15(9-5-13)26-18(20)21/h2-9,18H,10-11H2,1H3
InChIKeyIIBJNQVCYIGKQK-UHFFFAOYSA-N
XLogP4.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate
CID 52655224
methyl 2-[(4-chlorophenyl)methyl-(3,5-difluorobenzoyl)amino]acetate
CID 55802942
methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate
CID 55817074
N-[[4-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfanyl)-N-methylbenzamide
CID 55518274
methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate
CID 54941937
methyl 2-[[2-(4-chlorophenyl)acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952798
methyl 2-[ethyl-(4-methylsulfanylbenzoyl)amino]acetate
CID 54979363
4-(difluoromethylsulfanyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78858692
methyl 2-[(4-chlorophenyl)methyl-(4-cyanothiophene-2-carbonyl)amino]acetate
CID 71859445
1-(4-chlorophenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone
CID 110825305
4-[[4-(difluoromethylsulfanyl)benzoyl]amino]-N,N-diethylbenzamide
CID 24617722
methyl 2-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]acetate
CID 43409765

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate (CID 55802568) is methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate is COC(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(SC(F)F)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate?
The InChIKey is IIBJNQVCYIGKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO3S/c1-25-16(23)11-22(10-12-2-6-14(19)7-3-12)17(24)13-4-8-15(9-5-13)26-18(20)21/h2-9,18H,10-11H2,1H3.
What are the key properties of methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate?
methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate has a molecular weight of 399.85 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methyl-[4-(difluoromethylsulfanyl)benzoyl]amino]acetate is sourced from PubChem (CID 55802568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).