methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate

C14H17F2NO3S — CID 60714284

IUPACmethyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3S/c1-17(7-3-4-14(19)20-2)13(18)9-21-12-6-5-10(15)8-11(12)16/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyKXMUNVNSIMLMAT-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.47
Rot. Bonds7

About methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate

methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate (PubChem CID 60714284) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate
PubChem CID60714284
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Namemethyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3S/c1-17(7-3-4-14(19)20-2)13(18)9-21-12-6-5-10(15)8-11(12)16/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyKXMUNVNSIMLMAT-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43360108
methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate
CID 61011021
methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate
CID 60736752
2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 134049948
methyl 4-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]butanoate
CID 60714443
2-(2,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 8771115
2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134047417
methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate
CID 105374749
2-(2,4-difluorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724718
methyl 4-[(4-fluoro-3-methoxybenzoyl)-methylamino]butanoate
CID 80980046
methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate
CID 54943106
ethyl N-[2-(2,4-difluorophenyl)sulfanylacetyl]carbamate
CID 8837223

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate (CID 60714284) is methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate is COC(=O)CCCN(C)C(=O)CSc1ccc(F)cc1F.
What is the InChIKey of methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate?
The InChIKey is KXMUNVNSIMLMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-17(7-3-4-14(19)20-2)13(18)9-21-12-6-5-10(15)8-11(12)16/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate?
methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate has a molecular weight of 317.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate is sourced from PubChem (CID 60714284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).