4-(2,4-dinitroanilino)benzenesulfonamide

C12H10N4O6S — CID 5112325

IUPAC4-(2,4-dinitroanilino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O6S/c13-23(21,22)10-4-1-8(2-5-10)14-11-6-3-9(15(17)18)7-12(11)16(19)20/h1-7,14H,(H2,13,21,22)
InChIKeyDQMLAVPFXMUMLA-UHFFFAOYSA-N
MW338.30 g/mol
LogP1.89
Rot. Bonds5

About 4-(2,4-dinitroanilino)benzenesulfonamide

4-(2,4-dinitroanilino)benzenesulfonamide (PubChem CID 5112325) has the molecular formula C12H10N4O6S and a molecular weight of 338.30 g/mol. Its IUPAC name is 4-(2,4-dinitroanilino)benzenesulfonamide.

Molecular Properties

Compound Name4-(2,4-dinitroanilino)benzenesulfonamide
PubChem CID5112325
Molecular FormulaC12H10N4O6S
Molecular Weight338.30 g/mol
Exact Mass338.03
IUPAC Name4-(2,4-dinitroanilino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O6S/c13-23(21,22)10-4-1-8(2-5-10)14-11-6-3-9(15(17)18)7-12(11)16(19)20/h1-7,14H,(H2,13,21,22)
InChIKeyDQMLAVPFXMUMLA-UHFFFAOYSA-N
XLogP1.89
TPSA158.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Oryzalin
CID 29393
Benzenamine, 2,4-dinitro-N-phenyl-
CID 13748
Disperse Yellow 42
CID 21201
C.I. Acid Orange 3
CID 5284435
1,4-Benzenediamine, N1-(2,4-dinitrophenyl)-
CID 4267574
4-Amino-2-nitrodiphenylamine
CID 5464602
Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
3,5-Dinitro-4-(propylamino)benzenesulfonamide
CID 478792
4-{[(3-Nitrophenyl)carbamoyl]amino}benzenesulfonamide
CID 50909907
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 459019
4-(p-Aminoanilino)-3-nitrobenzenesulphonic acid
CID 5464135

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitroanilino)benzenesulfonamide?
The IUPAC name of 4-(2,4-dinitroanilino)benzenesulfonamide (CID 5112325) is 4-(2,4-dinitroanilino)benzenesulfonamide.
What is the SMILES notation for 4-(2,4-dinitroanilino)benzenesulfonamide?
The canonical SMILES for 4-(2,4-dinitroanilino)benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(2,4-dinitroanilino)benzenesulfonamide?
The InChIKey is DQMLAVPFXMUMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O6S/c13-23(21,22)10-4-1-8(2-5-10)14-11-6-3-9(15(17)18)7-12(11)16(19)20/h1-7,14H,(H2,13,21,22).
What are the key properties of 4-(2,4-dinitroanilino)benzenesulfonamide?
4-(2,4-dinitroanilino)benzenesulfonamide has a molecular weight of 338.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitroanilino)benzenesulfonamide is sourced from PubChem (CID 5112325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).