5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate

C19H15N4O7S- — CID 4290014

IUPAC5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
SMILESCc1ccc(Nc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H16N4O7S/c1-12-2-4-13(5-3-12)20-17-8-6-14(10-19(17)31(28,29)30)21-16-9-7-15(22(24)25)11-18(16)23(26)27/h2-11,20-21H,1H3,(H,28,29,30)/p-1
InChIKeyVZWWGAXAVADXQI-UHFFFAOYSA-M
MW443.42 g/mol
LogP4.20
Rot. Bonds7

About 5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate

5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate (PubChem CID 4290014) has the molecular formula C19H15N4O7S- and a molecular weight of 443.42 g/mol. Its IUPAC name is 5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate.

Molecular Properties

Compound Name5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
PubChem CID4290014
Molecular FormulaC19H15N4O7S-
Molecular Weight443.42 g/mol
Exact Mass443.07
IUPAC Name5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
SMILESCc1ccc(Nc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H16N4O7S/c1-12-2-4-13(5-3-12)20-17-8-6-14(10-19(17)31(28,29)30)21-16-9-7-15(22(24)25)11-18(16)23(26)27/h2-11,20-21H,1H3,(H,28,29,30)/p-1
InChIKeyVZWWGAXAVADXQI-UHFFFAOYSA-M
XLogP4.20
TPSA167.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate
CID 5489760
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18095005
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
4-(2,4-dinitroanilino)benzaldehyde
CID 6917279
1-[4-(2,4-dinitroanilino)phenyl]ethanol
CID 141052609
N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline
CID 3089132
N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride
CID 172868023
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate
CID 90475209
N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline
CID 5144454
sodium 2,4-dianilino-5-nitrobenzenesulfonate
CID 21233384

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate?
The IUPAC name of 5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate (CID 4290014) is 5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate.
What is the SMILES notation for 5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate?
The canonical SMILES for 5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate is Cc1ccc(Nc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2S(=O)(=O)[O-])cc1.
What is the InChIKey of 5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate?
The InChIKey is VZWWGAXAVADXQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16N4O7S/c1-12-2-4-13(5-3-12)20-17-8-6-14(10-19(17)31(28,29)30)21-16-9-7-15(22(24)25)11-18(16)23(26)27/h2-11,20-21H,1H3,(H,28,29,30)/p-1.
What are the key properties of 5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate?
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate has a molecular weight of 443.42 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate is sourced from PubChem (CID 4290014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).