N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

C14H19F3N2O4S — CID 58304178

IUPACN-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C)(c1cc([N+](=O)[O-])ccc1F)C(F)(F)CO
InChIInChI=1S/C14H19F3N2O4S/c1-12(2,3)24(23)18-13(4,14(16,17)8-20)10-7-9(19(21)22)5-6-11(10)15/h5-7,18,20H,8H2,1-4H3/t13-,24?/m1/s1
InChIKeyQWEZABGDWYBNJE-SGZRZGDHSA-N
MW368.38 g/mol
LogP2.63
Rot. Bonds6

About N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 58304178) has the molecular formula C14H19F3N2O4S and a molecular weight of 368.38 g/mol. Its IUPAC name is N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID58304178
Molecular FormulaC14H19F3N2O4S
Molecular Weight368.38 g/mol
Exact Mass368.10
IUPAC NameN-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C)(c1cc([N+](=O)[O-])ccc1F)C(F)(F)CO
InChIInChI=1S/C14H19F3N2O4S/c1-12(2,3)24(23)18-13(4,14(16,17)8-20)10-7-9(19(21)22)5-6-11(10)15/h5-7,18,20H,8H2,1-4H3/t13-,24?/m1/s1
InChIKeyQWEZABGDWYBNJE-SGZRZGDHSA-N
XLogP2.63
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (CID 58304178) is N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@](C)(c1cc([N+](=O)[O-])ccc1F)C(F)(F)CO.
What is the InChIKey of N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is QWEZABGDWYBNJE-SGZRZGDHSA-N. The full InChI is InChI=1S/C14H19F3N2O4S/c1-12(2,3)24(23)18-13(4,14(16,17)8-20)10-7-9(19(21)22)5-6-11(10)15/h5-7,18,20H,8H2,1-4H3/t13-,24?/m1/s1.
What are the key properties of N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 368.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 58304178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).