(4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate

C18H19F2NO4S2 — CID 8537284

IUPAC(4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
SMILESCSc1ccc(COC(=O)CCCNS(=O)(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H19F2NO4S2/c1-26-15-7-4-13(5-8-15)12-25-18(22)3-2-10-21-27(23,24)17-9-6-14(19)11-16(17)20/h4-9,11,21H,2-3,10,12H2,1H3
InChIKeySUHYPVCIAAAKSY-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.49
Rot. Bonds9

About (4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate

(4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate (PubChem CID 8537284) has the molecular formula C18H19F2NO4S2 and a molecular weight of 415.48 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
PubChem CID8537284
Molecular FormulaC18H19F2NO4S2
Molecular Weight415.48 g/mol
Exact Mass415.07
IUPAC Name(4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
SMILESCSc1ccc(COC(=O)CCCNS(=O)(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H19F2NO4S2/c1-26-15-7-4-13(5-8-15)12-25-18(22)3-2-10-21-27(23,24)17-9-6-14(19)11-16(17)20/h4-9,11,21H,2-3,10,12H2,1H3
InChIKeySUHYPVCIAAAKSY-UHFFFAOYSA-N
XLogP3.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
CID 3577998
[2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
CID 8537264
(4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738966
methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate
CID 61060420
2,4-difluoro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43602835
tert-butyl N-cyclopropyl-N-[3-[(2,4-difluorophenyl)sulfonylamino]propyl]carbamate
CID 55702797
4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187711
N-[3-[benzyl(methyl)amino]propyl]-2,4-difluorobenzenesulfonamide
CID 47013259
(4-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
CID 7683582
2,4-difluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide
CID 3315110
ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate
CID 79901838
(4-fluorophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982280

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate (CID 8537284) is (4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate is CSc1ccc(COC(=O)CCCNS(=O)(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate?
The InChIKey is SUHYPVCIAAAKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO4S2/c1-26-15-7-4-13(5-8-15)12-25-18(22)3-2-10-21-27(23,24)17-9-6-14(19)11-16(17)20/h4-9,11,21H,2-3,10,12H2,1H3.
What are the key properties of (4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate?
(4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate has a molecular weight of 415.48 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 8537284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).