2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline

C21H20N2O4S — CID 142214173

IUPAC2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline
SMILESC=S(=O)(Nc1cc(COc2ccccc2)ccc1C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O4S/c1-16-12-13-17(15-27-18-8-4-3-5-9-18)14-19(16)22-28(2,26)21-11-7-6-10-20(21)23(24)25/h3-14H,2,15H2,1H3,(H,22,26)
InChIKeyYTNCLJGFHGOGPW-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.58
Rot. Bonds7

About 2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline

2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline (PubChem CID 142214173) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline.

Molecular Properties

Compound Name2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline
PubChem CID142214173
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline
SMILESC=S(=O)(Nc1cc(COc2ccccc2)ccc1C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O4S/c1-16-12-13-17(15-27-18-8-4-3-5-9-18)14-19(16)22-28(2,26)21-11-7-6-10-20(21)23(24)25/h3-14H,2,15H2,1H3,(H,22,26)
InChIKeyYTNCLJGFHGOGPW-UHFFFAOYSA-N
XLogP4.58
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768
N-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 35609002
2-methyl-N-[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl]aniline
CID 143467625
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575
[5-[(4-bromo-3-methylphenoxy)methyl]-2-nitrophenyl]hydrazine
CID 83136867
N-benzyl-2-nitro-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 141311472
(4-methyl-3-nitrophenyl)methyl methanesulfonate
CID 20800288
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
2-(4-ethylphenoxy)-N'-(2-nitrophenyl)sulfonylacetohydrazide
CID 3374896

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline?
The IUPAC name of 2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline (CID 142214173) is 2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline.
What is the SMILES notation for 2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline?
The canonical SMILES for 2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline is C=S(=O)(Nc1cc(COc2ccccc2)ccc1C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline?
The InChIKey is YTNCLJGFHGOGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-16-12-13-17(15-27-18-8-4-3-5-9-18)14-19(16)22-28(2,26)21-11-7-6-10-20(21)23(24)25/h3-14H,2,15H2,1H3,(H,22,26).
What are the key properties of 2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline?
2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline has a molecular weight of 396.47 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline is sourced from PubChem (CID 142214173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).