tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate

C18H25F3N2O5S — CID 78111880

IUPACtert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate
SMILESCC(C)(C)OC(=O)CC(NS(=O)C(C)(C)C)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C18H25F3N2O5S/c1-15(2,3)28-14(24)11-17(18(19,20)21,22-29(27)16(4,5)6)12-7-9-13(10-8-12)23(25)26/h7-10,22H,11H2,1-6H3
InChIKeyJXHPHEDYPHQBRM-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.14
Rot. Bonds6

About tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate

tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate (PubChem CID 78111880) has the molecular formula C18H25F3N2O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate.

Molecular Properties

Compound Nametert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate
PubChem CID78111880
Molecular FormulaC18H25F3N2O5S
Molecular Weight438.47 g/mol
Exact Mass438.14
IUPAC Nametert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate
SMILESCC(C)(C)OC(=O)CC(NS(=O)C(C)(C)C)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C18H25F3N2O5S/c1-15(2,3)28-14(24)11-17(18(19,20)21,22-29(27)16(4,5)6)12-7-9-13(10-8-12)23(25)26/h7-10,22H,11H2,1-6H3
InChIKeyJXHPHEDYPHQBRM-UHFFFAOYSA-N
XLogP4.14
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)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

2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
CID 102597881
ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate
CID 58304253
methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate
CID 139605264
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate
CID 177164602
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
tert-butyl 4-[2-[(4-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanoate
CID 122528339
4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide
CID 8869434
ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
CID 71059332
ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727
3-methyl-3-(4-nitrophenyl)butan-1-amine
CID 67545065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate?
The IUPAC name of tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate (CID 78111880) is tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate.
What is the SMILES notation for tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate?
The canonical SMILES for tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate is CC(C)(C)OC(=O)CC(NS(=O)C(C)(C)C)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate?
The InChIKey is JXHPHEDYPHQBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O5S/c1-15(2,3)28-14(24)11-17(18(19,20)21,22-29(27)16(4,5)6)12-7-9-13(10-8-12)23(25)26/h7-10,22H,11H2,1-6H3.
What are the key properties of tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate?
tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate has a molecular weight of 438.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate is sourced from PubChem (CID 78111880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).