(NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide

C23H30N2O3S — CID 166441535

IUPAC(NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide
SMILESCC[C@](C)(/C(=N/[S@](=O)C(C)(C)C)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C23H30N2O3S/c1-6-23(5,20(17-25(26)27)18-13-9-7-10-14-18)21(19-15-11-8-12-16-19)24-29(28)22(2,3)4/h7-16,20H,6,17H2,1-5H3/b24-21+/t20-,23-,29+/m0/s1
InChIKeyFCPBIVFBHVXTRT-IRUPAJMCSA-N
MW414.57 g/mol
LogP5.41
Rot. Bonds8

About (NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide

(NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide (PubChem CID 166441535) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide
PubChem CID166441535
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide
SMILESCC[C@](C)(/C(=N/[S@](=O)C(C)(C)C)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C23H30N2O3S/c1-6-23(5,20(17-25(26)27)18-13-9-7-10-14-18)21(19-15-11-8-12-16-19)24-29(28)22(2,3)4/h7-16,20H,6,17H2,1-5H3/b24-21+/t20-,23-,29+/m0/s1
InChIKeyFCPBIVFBHVXTRT-IRUPAJMCSA-N
XLogP5.41
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.41
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

ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
CID 102216457
(S)-N-(2,2-dimethyl-1-phenylpropylidene)-2-methylpropane-2-sulfinamide
CID 123778184
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
(R)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 129382914
(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 11492289
(NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide
CID 135077221
(2-nitro-1-phenylethyl)benzene
CID 11521460
(R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide
CID 86661857
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione
CID 142751399
(2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile
CID 102486232

Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide (CID 166441535) is (NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide is CC[C@](C)(/C(=N/[S@](=O)C(C)(C)C)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is FCPBIVFBHVXTRT-IRUPAJMCSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-6-23(5,20(17-25(26)27)18-13-9-7-10-14-18)21(19-15-11-8-12-16-19)24-29(28)22(2,3)4/h7-16,20H,6,17H2,1-5H3/b24-21+/t20-,23-,29+/m0/s1.
What are the key properties of (NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide?
(NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 414.57 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166441535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).