2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline

C14H12N6O10S — CID 54016601

IUPAC2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline
SMILESNc1c(CS(=O)(=O)Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N6O10S/c15-13-7(1-9(17(21)22)3-11(13)19(25)26)5-31(29,30)6-8-2-10(18(23)24)4-12(14(8)16)20(27)28/h1-4H,5-6,15-16H2
InChIKeyKWAXPNSWICZXMJ-UHFFFAOYSA-N
MW456.35 g/mol
LogP1.60
Rot. Bonds8

About 2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline

2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline (PubChem CID 54016601) has the molecular formula C14H12N6O10S and a molecular weight of 456.35 g/mol. Its IUPAC name is 2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline.

Molecular Properties

Compound Name2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline
PubChem CID54016601
Molecular FormulaC14H12N6O10S
Molecular Weight456.35 g/mol
Exact Mass456.03
IUPAC Name2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline
SMILESNc1c(CS(=O)(=O)Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N6O10S/c15-13-7(1-9(17(21)22)3-11(13)19(25)26)5-31(29,30)6-8-2-10(18(23)24)4-12(14(8)16)20(27)28/h1-4H,5-6,15-16H2
InChIKeyKWAXPNSWICZXMJ-UHFFFAOYSA-N
XLogP1.60
TPSA258.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-bromo-4,6-dinitroaniline;sulfuric acid
CID 174616182
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
CID 45157719
CID 45157719
2-amino-4,6-dinitrobenzenesulfonic acid
CID 130181246
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991
2,4-dinitroaniline;sulfuric acid
CID 174852217
3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate
CID 132764843
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline?
The IUPAC name of 2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline (CID 54016601) is 2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline.
What is the SMILES notation for 2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline?
The canonical SMILES for 2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline is Nc1c(CS(=O)(=O)Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline?
The InChIKey is KWAXPNSWICZXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O10S/c15-13-7(1-9(17(21)22)3-11(13)19(25)26)5-31(29,30)6-8-2-10(18(23)24)4-12(14(8)16)20(27)28/h1-4H,5-6,15-16H2.
What are the key properties of 2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline?
2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline has a molecular weight of 456.35 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3,5-dinitrophenyl)methylsulfonylmethyl]-4,6-dinitroaniline is sourced from PubChem (CID 54016601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).