(NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide

C16H18N4O6S2 — CID 10048108

IUPAC(NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide
SMILESCCN(CC)/S(=N\S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O6S2/c1-3-18(4-2)27(17-28(25,26)14-8-6-5-7-9-14)16-11-10-13(19(21)22)12-15(16)20(23)24/h5-12H,3-4H2,1-2H3
InChIKeyZBVWQQIMSHFTMN-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.31
Rot. Bonds8

About (NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide

(NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide (PubChem CID 10048108) has the molecular formula C16H18N4O6S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is (NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide
PubChem CID10048108
Molecular FormulaC16H18N4O6S2
Molecular Weight426.48 g/mol
Exact Mass426.07
IUPAC Name(NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide
SMILESCCN(CC)/S(=N\S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O6S2/c1-3-18(4-2)27(17-28(25,26)14-8-6-5-7-9-14)16-11-10-13(19(21)22)12-15(16)20(23)24/h5-12H,3-4H2,1-2H3
InChIKeyZBVWQQIMSHFTMN-UHFFFAOYSA-N
XLogP3.31
TPSA136.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide?
The IUPAC name of (NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide (CID 10048108) is (NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for (NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide?
The canonical SMILES for (NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide is CCN(CC)/S(=N\S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide?
The InChIKey is ZBVWQQIMSHFTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S2/c1-3-18(4-2)27(17-28(25,26)14-8-6-5-7-9-14)16-11-10-13(19(21)22)12-15(16)20(23)24/h5-12H,3-4H2,1-2H3.
What are the key properties of (NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide?
(NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide has a molecular weight of 426.48 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 10048108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).