4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide

C13H13N3O4S2 — CID 118708306

IUPAC4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CC/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H13N3O4S2/c14-22(19,20)12-4-1-10(2-5-12)7-8-15-9-11-3-6-13(21-11)16(17)18/h1-6,9H,7-8H2,(H2,14,19,20)/b15-9+
InChIKeyCZXJLKAGGRNRJL-OQLLNIDSSA-N
MW339.40 g/mol
LogP1.97
Rot. Bonds6

About 4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide

4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide (PubChem CID 118708306) has the molecular formula C13H13N3O4S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide
PubChem CID118708306
Molecular FormulaC13H13N3O4S2
Molecular Weight339.40 g/mol
Exact Mass339.03
IUPAC Name4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CC/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H13N3O4S2/c14-22(19,20)12-4-1-10(2-5-12)7-8-15-9-11-3-6-13(21-11)16(17)18/h1-6,9H,7-8H2,(H2,14,19,20)/b15-9+
InChIKeyCZXJLKAGGRNRJL-OQLLNIDSSA-N
XLogP1.97
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide (CID 118708306) is 4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CC/N=C/c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide?
The InChIKey is CZXJLKAGGRNRJL-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H13N3O4S2/c14-22(19,20)12-4-1-10(2-5-12)7-8-15-9-11-3-6-13(21-11)16(17)18/h1-6,9H,7-8H2,(H2,14,19,20)/b15-9+.
What are the key properties of 4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide?
4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide has a molecular weight of 339.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-nitrothiophen-2-yl)methylideneamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 118708306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).