(NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide

C17H19ClN2O5S2 — CID 6162296

IUPAC(NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCCOC(CCl)/S(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN2O5S2/c1-3-25-17(12-18)26(16-7-5-4-6-15(16)20(21)22)19-27(23,24)14-10-8-13(2)9-11-14/h4-11,17H,3,12H2,1-2H3
InChIKeyPXEYAOOAMLKHOZ-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.05
Rot. Bonds8

About (NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide

(NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 6162296) has the molecular formula C17H19ClN2O5S2 and a molecular weight of 430.94 g/mol. Its IUPAC name is (NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID6162296
Molecular FormulaC17H19ClN2O5S2
Molecular Weight430.94 g/mol
Exact Mass430.04
IUPAC Name(NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCCOC(CCl)/S(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN2O5S2/c1-3-25-17(12-18)26(16-7-5-4-6-15(16)20(21)22)19-27(23,24)14-10-8-13(2)9-11-14/h4-11,17H,3,12H2,1-2H3
InChIKeyPXEYAOOAMLKHOZ-UHFFFAOYSA-N
XLogP4.05
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide (CID 6162296) is (NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide is CCOC(CCl)/S(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is PXEYAOOAMLKHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5S2/c1-3-25-17(12-18)26(16-7-5-4-6-15(16)20(21)22)19-27(23,24)14-10-8-13(2)9-11-14/h4-11,17H,3,12H2,1-2H3.
What are the key properties of (NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide?
(NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 430.94 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6162296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).