tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate

C14H19F2NO4S — CID 3577998

IUPACtert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
SMILESCC(C)(C)OC(=O)CCCNS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H19F2NO4S/c1-14(2,3)21-13(18)5-4-8-17-22(19,20)12-7-6-10(15)9-11(12)16/h6-7,9,17H,4-5,8H2,1-3H3
InChIKeyQEHWWOJPEGLUEJ-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.37
Rot. Bonds6

About tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate

tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate (PubChem CID 3577998) has the molecular formula C14H19F2NO4S and a molecular weight of 335.37 g/mol. Its IUPAC name is tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
PubChem CID3577998
Molecular FormulaC14H19F2NO4S
Molecular Weight335.37 g/mol
Exact Mass335.10
IUPAC Nametert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
SMILESCC(C)(C)OC(=O)CCCNS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H19F2NO4S/c1-14(2,3)21-13(18)5-4-8-17-22(19,20)12-7-6-10(15)9-11(12)16/h6-7,9,17H,4-5,8H2,1-3H3
InChIKeyQEHWWOJPEGLUEJ-UHFFFAOYSA-N
XLogP2.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
CID 8537284
tert-butyl N-cyclopropyl-N-[3-[(2,4-difluorophenyl)sulfonylamino]propyl]carbamate
CID 55702797
methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate
CID 61060420
2,4-difluoro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43602835
[2-(cyclopropylamino)-2-oxoethyl] 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
CID 8537264
tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 4984455
tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate
CID 4988429
4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187711
3-fluoro-4-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 79187850
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate
CID 157281033
2,4-difluoro-N-(2-hydroxy-2-methylbutyl)benzenesulfonamide
CID 65113216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate?
The IUPAC name of tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate (CID 3577998) is tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate?
The canonical SMILES for tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate is CC(C)(C)OC(=O)CCCNS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate?
The InChIKey is QEHWWOJPEGLUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO4S/c1-14(2,3)21-13(18)5-4-8-17-22(19,20)12-7-6-10(15)9-11(12)16/h6-7,9,17H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate?
tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate has a molecular weight of 335.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 3577998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).