N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline

C20H13N3O4S — CID 13356213

IUPACN-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline
SMILESO=[N+]([O-])c1ccc(SC#CN(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13N3O4S/c24-22(25)18-11-12-20(19(15-18)23(26)27)28-14-13-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15H
InChIKeyKNVRJWUPVIUWBU-UHFFFAOYSA-N
MW391.41 g/mol
LogP5.35
Rot. Bonds5

About N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline

N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline (PubChem CID 13356213) has the molecular formula C20H13N3O4S and a molecular weight of 391.41 g/mol. Its IUPAC name is N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline.

Molecular Properties

Compound NameN-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline
PubChem CID13356213
Molecular FormulaC20H13N3O4S
Molecular Weight391.41 g/mol
Exact Mass391.06
IUPAC NameN-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline
SMILESO=[N+]([O-])c1ccc(SC#CN(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13N3O4S/c24-22(25)18-11-12-20(19(15-18)23(26)27)28-14-13-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15H
InChIKeyKNVRJWUPVIUWBU-UHFFFAOYSA-N
XLogP5.35
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dinitrophenyl)sulfanyl benzoate
CID 154123636
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
benzene;(2,4-dinitrophenyl)hydrazine
CID 159646359
2,4-dinitro-N',N'-diphenylbenzohydrazide
CID 56698403
2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid
CID 10832529
1,1-diphenyl-2,2-bis(2,4,6-trinitrophenyl)hydrazine
CID 172790717
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline
CID 2189365
1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene
CID 10089096
N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline
CID 139085698
2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
CID 56691356
1-(2,4-dinitrophenyl)sulfanylbenzimidazole
CID 86169122

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline?
The IUPAC name of N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline (CID 13356213) is N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline.
What is the SMILES notation for N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline?
The canonical SMILES for N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline is O=[N+]([O-])c1ccc(SC#CN(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline?
The InChIKey is KNVRJWUPVIUWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O4S/c24-22(25)18-11-12-20(19(15-18)23(26)27)28-14-13-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15H.
What are the key properties of N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline?
N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline has a molecular weight of 391.41 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline is sourced from PubChem (CID 13356213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).