(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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Related Compounds

N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide
CID 5162998
(NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide
CID 6036107
N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide
CID 2368695
2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene
CID 154146462
2,4-dinitro-1-pentylsulfinylbenzene
CID 154197608
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate
CID 134835548
(NZ)-N-benzylidene-4-nitrobenzenesulfonamide
CID 6045437
N-[(3-nitrophenyl)methylidene]benzenesulfonamide
CID 85437032
2-[(S)-(2,4-dinitrophenyl)sulfinyl]thiophene
CID 163423371
N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 6536173

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).