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

C14H21FN2O4S — CID 67466787

IUPAC(R)-N-[(2S)-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@](C)(CCO)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H21FN2O4S/c1-13(2,3)22(21)16-14(4,7-8-18)11-9-10(17(19)20)5-6-12(11)15/h5-6,9,16,18H,7-8H2,1-4H3/t14-,22+/m0/s1
InChIKeyWHADNYSELSCSSP-RCDICMHDSA-N
MW332.40 g/mol
LogP2.38
Rot. Bonds6

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

(R)-N-[(2S)-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 67466787) has the molecular formula C14H21FN2O4S and a molecular weight of 332.40 g/mol. Its IUPAC name is (R)-N-[(2S)-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2S)-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID67466787
Molecular FormulaC14H21FN2O4S
Molecular Weight332.40 g/mol
Exact Mass332.12
IUPAC Name(R)-N-[(2S)-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@](C)(CCO)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H21FN2O4S/c1-13(2,3)22(21)16-14(4,7-8-18)11-9-10(17(19)20)5-6-12(11)15/h5-6,9,16,18H,7-8H2,1-4H3/t14-,22+/m0/s1
InChIKeyWHADNYSELSCSSP-RCDICMHDSA-N
XLogP2.38
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.38
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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Related Compounds

2-(2-Fluoro-5-nitrophenyl)-4,4-dimethoxybutan-2-amine
CID 77445832
N-[(2R)-2-(2-fluorophenyl)-1-hydroxypropan-2-yl]-4-nitrobenzenesulfonamide
CID 162419923
(3R)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butan-1-ol
CID 57475868
(3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol
CID 57475869
(S)-3-amino-3-(2-fluoro-5-nitrophenyl)pentan-1-ol
CID 58189433
[(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate
CID 58189460
(R)-N-((R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl)-2-methylpropane-2-sulfinamide
CID 58304178
tert-butyl-[[(2R)-2-(2-chloro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium
CID 58304187
tert-butyl-[[(2R)-2-(2,3-difluoro-5-nitrophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-oxidosulfanium
CID 58304247
{1-[(S)-1-amino-1-(2-fluoro-5-nitro-phenyl)-ethyl]-cyclopropyl}-methanol
CID 58304305
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol
CID 58376884
(2S)-2-(2-fluoro-5-nitrophenyl)-4,4-dimethoxy-3-methylbutan-2-amine
CID 58377005

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2S)-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2S)-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (CID 67466787) is (R)-N-[(2S)-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2S)-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2S)-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@](C)(CCO)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (R)-N-[(2S)-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is WHADNYSELSCSSP-RCDICMHDSA-N. The full InChI is InChI=1S/C14H21FN2O4S/c1-13(2,3)22(21)16-14(4,7-8-18)11-9-10(17(19)20)5-6-12(11)15/h5-6,9,16,18H,7-8H2,1-4H3/t14-,22+/m0/s1.
What are the key properties of (R)-N-[(2S)-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2S)-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 332.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2S)-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67466787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).