(NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide

C11H14N2O3S — CID 11207533

IUPAC(NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O3S/c1-11(2,3)17(16)12-8-9-4-6-10(7-5-9)13(14)15/h4-8H,1-3H3/b12-8+/t17-/m1/s1
InChIKeyXNQNNFJWRGXIFE-FWVUHSSSSA-N
MW254.31 g/mol
LogP2.48
Rot. Bonds3

About (NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide (PubChem CID 11207533) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide
PubChem CID11207533
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name(NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O3S/c1-11(2,3)17(16)12-8-9-4-6-10(7-5-9)13(14)15/h4-8H,1-3H3/b12-8+/t17-/m1/s1
InChIKeyXNQNNFJWRGXIFE-FWVUHSSSSA-N
XLogP2.48
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-4-methyl-N-[(4-nitrophenyl)methylidene]benzenesulfinamide
CID 15263571
2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 163731077
(NE,R)-2-methyl-N-[(4-propan-2-ylphenyl)methylidene]propane-2-sulfinamide
CID 155662872
(NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 11557754
(E)-N-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)methanimine
CID 12969860
1-(4-nitrophenyl)-N-trimethylsilylmethanimine
CID 71350619
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
(NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 163337448
(NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171666329
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
(Z)-1-(4-methylphenyl)-N-[(4-nitrophenyl)methoxy]methanimine
CID 7705187

Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide (CID 11207533) is (NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide?
The InChIKey is XNQNNFJWRGXIFE-FWVUHSSSSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-11(2,3)17(16)12-8-9-4-6-10(7-5-9)13(14)15/h4-8H,1-3H3/b12-8+/t17-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide has a molecular weight of 254.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide is sourced from PubChem (CID 11207533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).