tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium

C14H18F4N2O4S — CID 58304247

IUPACtert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@](C)(c1cc([N+](=O)[O-])cc(F)c1F)C(F)(F)CO
InChIInChI=1S/C14H18F4N2O4S/c1-12(2,3)25(24)19-13(4,14(17,18)7-21)9-5-8(20(22)23)6-10(15)11(9)16/h5-6,19,21H,7H2,1-4H3/t13-,25?/m1/s1
InChIKeyZSYVOMHJTCLVNN-POIHQHRPSA-N
MW386.37 g/mol
LogP2.77
Rot. Bonds6

About tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium

tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium (PubChem CID 58304247) has the molecular formula C14H18F4N2O4S and a molecular weight of 386.37 g/mol. Its IUPAC name is tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium
PubChem CID58304247
Molecular FormulaC14H18F4N2O4S
Molecular Weight386.37 g/mol
Exact Mass386.09
IUPAC Nametert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@](C)(c1cc([N+](=O)[O-])cc(F)c1F)C(F)(F)CO
InChIInChI=1S/C14H18F4N2O4S/c1-12(2,3)25(24)19-13(4,14(17,18)7-21)9-5-8(20(22)23)6-10(15)11(9)16/h5-6,19,21H,7H2,1-4H3/t13-,25?/m1/s1
InChIKeyZSYVOMHJTCLVNN-POIHQHRPSA-N
XLogP2.77
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium (CID 58304247) is tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@](C)(c1cc([N+](=O)[O-])cc(F)c1F)C(F)(F)CO.
What is the InChIKey of tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium?
The InChIKey is ZSYVOMHJTCLVNN-POIHQHRPSA-N. The full InChI is InChI=1S/C14H18F4N2O4S/c1-12(2,3)25(24)19-13(4,14(17,18)7-21)9-5-8(20(22)23)6-10(15)11(9)16/h5-6,19,21H,7H2,1-4H3/t13-,25?/m1/s1.
What are the key properties of tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium?
tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium has a molecular weight of 386.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium is sourced from PubChem (CID 58304247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).