N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline

C14H13N3O4S — CID 2189365

IUPACN-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline
SMILESO=[N+]([O-])c1ccc(SCCNc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4S/c18-16(19)12-6-7-14(13(10-12)17(20)21)22-9-8-15-11-4-2-1-3-5-11/h1-7,10,15H,8-9H2
InChIKeyPPHXZERWROISJB-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.71
Rot. Bonds7

About N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline

N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline (PubChem CID 2189365) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline.

Molecular Properties

Compound NameN-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline
PubChem CID2189365
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC NameN-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline
SMILESO=[N+]([O-])c1ccc(SCCNc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4S/c18-16(19)12-6-7-14(13(10-12)17(20)21)22-9-8-15-11-4-2-1-3-5-11/h1-7,10,15H,8-9H2
InChIKeyPPHXZERWROISJB-UHFFFAOYSA-N
XLogP3.71
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide
CID 9212797
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
N-ethylaniline;2,4,6-trinitrophenol
CID 121004377
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
N-[2-(2-anilinoethyldisulfanyl)ethyl]aniline
CID 25130926
2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
CID 56691356
1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene
CID 10089096

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline?
The IUPAC name of N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline (CID 2189365) is N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline.
What is the SMILES notation for N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline?
The canonical SMILES for N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline is O=[N+]([O-])c1ccc(SCCNc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline?
The InChIKey is PPHXZERWROISJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c18-16(19)12-6-7-14(13(10-12)17(20)21)22-9-8-15-11-4-2-1-3-5-11/h1-7,10,15H,8-9H2.
What are the key properties of N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline?
N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline has a molecular weight of 319.34 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline is sourced from PubChem (CID 2189365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).