4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide

C11H9N3O4S2 — CID 6875114

IUPAC4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cccs2)cc1
InChIInChI=1S/C11H9N3O4S2/c15-14(16)9-3-5-11(6-4-9)20(17,18)13-12-8-10-2-1-7-19-10/h1-8,13H/b12-8+
InChIKeyCTHRXXPJWNQKDY-XYOKQWHBSA-N
MW311.34 g/mol
LogP1.97
Rot. Bonds5

About 4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide

4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide (PubChem CID 6875114) has the molecular formula C11H9N3O4S2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide
PubChem CID6875114
Molecular FormulaC11H9N3O4S2
Molecular Weight311.34 g/mol
Exact Mass311.00
IUPAC Name4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cccs2)cc1
InChIInChI=1S/C11H9N3O4S2/c15-14(16)9-3-5-11(6-4-9)20(17,18)13-12-8-10-2-1-7-19-10/h1-8,13H/b12-8+
InChIKeyCTHRXXPJWNQKDY-XYOKQWHBSA-N
XLogP1.97
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
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-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide (CID 6875114) is 4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cccs2)cc1.
What is the InChIKey of 4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide?
The InChIKey is CTHRXXPJWNQKDY-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H9N3O4S2/c15-14(16)9-3-5-11(6-4-9)20(17,18)13-12-8-10-2-1-7-19-10/h1-8,13H/b12-8+.
What are the key properties of 4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide?
4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide has a molecular weight of 311.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide is sourced from PubChem (CID 6875114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).