2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide

C12H13F3N2O3S — CID 163731077

IUPAC2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O3S/c1-11(2,3)21(20)16-7-8-4-9(12(13,14)15)6-10(5-8)17(18)19/h4-7H,1-3H3
InChIKeyKZPALONJJRRDKO-UHFFFAOYSA-N
MW322.31 g/mol
LogP3.49
Rot. Bonds3

About 2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide

2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide (PubChem CID 163731077) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
PubChem CID163731077
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O3S/c1-11(2,3)21(20)16-7-8-4-9(12(13,14)15)6-10(5-8)17(18)19/h4-7H,1-3H3
InChIKeyKZPALONJJRRDKO-UHFFFAOYSA-N
XLogP3.49
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 53.49
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'}

Analyze 2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide 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

(NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide
CID 11207533
(NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide
CID 59315508
(R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167531051
2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
CID 170993675
4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170487835
(NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 58374474
(R)-N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530770
(NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 171666358
(R)-N-[[2-methoxy-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530942
(NE,R)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87105645
(NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide
CID 171534730
(NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide
CID 155662866

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide (CID 163731077) is 2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide is CC(C)(C)S(=O)N=Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide?
The InChIKey is KZPALONJJRRDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-11(2,3)21(20)16-7-8-4-9(12(13,14)15)6-10(5-8)17(18)19/h4-7H,1-3H3.
What are the key properties of 2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide?
2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide has a molecular weight of 322.31 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 163731077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).