2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine

C12H10N4O6S — CID 175087737

IUPAC2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine
SMILESNc1cccc(N)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O6S/c13-8-2-1-3-9(14)12(8)23(21,22)11-5-4-7(15(17)18)6-10(11)16(19)20/h1-6H,13-14H2
InChIKeyNZQQCFJBLIXCDR-UHFFFAOYSA-N
MW338.30 g/mol
LogP1.50
Rot. Bonds4

About 2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine

2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine (PubChem CID 175087737) has the molecular formula C12H10N4O6S and a molecular weight of 338.30 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine
PubChem CID175087737
Molecular FormulaC12H10N4O6S
Molecular Weight338.30 g/mol
Exact Mass338.03
IUPAC Name2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine
SMILESNc1cccc(N)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O6S/c13-8-2-1-3-9(14)12(8)23(21,22)11-5-4-7(15(17)18)6-10(11)16(19)20/h1-6H,13-14H2
InChIKeyNZQQCFJBLIXCDR-UHFFFAOYSA-N
XLogP1.50
TPSA172.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
2-(3,4-dinitrophenyl)sulfonylbenzene-1,3-diamine
CID 175082935
2,4-dinitroaniline;sulfuric acid
CID 174852217
2-(2,4-dinitrophenyl)sulfonylnaphthalene
CID 3090496
2,4-dinitrobenzenesulfonohydrazide
CID 12561635
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597
1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone
CID 87931041
4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592
iodo 2,4-dinitrobenzenesulfonate
CID 141193318
2,4-dinitro-1-(trinitromethylsulfonyl)benzene
CID 71443667
1-nitro-2-(3-nitrophenyl)sulfonylbenzene
CID 4034732
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine?
The IUPAC name of 2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine (CID 175087737) is 2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine.
What is the SMILES notation for 2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine?
The canonical SMILES for 2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine is Nc1cccc(N)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine?
The InChIKey is NZQQCFJBLIXCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O6S/c13-8-2-1-3-9(14)12(8)23(21,22)11-5-4-7(15(17)18)6-10(11)16(19)20/h1-6H,13-14H2.
What are the key properties of 2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine?
2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine has a molecular weight of 338.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine is sourced from PubChem (CID 175087737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).