N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide

C12H11N3O5S2 — CID 110518228

IUPACN-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5S2/c1-20-11-5-4-9(7-10(11)15(16)17)8-13-14-22(18,19)12-3-2-6-21-12/h2-8,14H,1H3/b13-8+
InChIKeyPAGQEEBZNGYFGB-MDWZMJQESA-N
MW341.37 g/mol
LogP1.98
Rot. Bonds6

About N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide

N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide (PubChem CID 110518228) has the molecular formula C12H11N3O5S2 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide
PubChem CID110518228
Molecular FormulaC12H11N3O5S2
Molecular Weight341.37 g/mol
Exact Mass341.01
IUPAC NameN-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5S2/c1-20-11-5-4-9(7-10(11)15(16)17)8-13-14-22(18,19)12-3-2-6-21-12/h2-8,14H,1H3/b13-8+
InChIKeyPAGQEEBZNGYFGB-MDWZMJQESA-N
XLogP1.98
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide
CID 136873667
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide
CID 136873643
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 5132547
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide
CID 136873641
3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110517562
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylpropanamide
CID 94833655
N-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide
CID 110518258
2-[2-ethoxy-4-[(E)-(thiophen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]-N,N-diethylacetamide
CID 110518118
3,4-dimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide
CID 110517561
2-chloro-N-[(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 958341
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 19165666

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide?
The IUPAC name of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide (CID 110518228) is N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide?
The canonical SMILES for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide is COc1ccc(/C=N/NS(=O)(=O)c2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide?
The InChIKey is PAGQEEBZNGYFGB-MDWZMJQESA-N. The full InChI is InChI=1S/C12H11N3O5S2/c1-20-11-5-4-9(7-10(11)15(16)17)8-13-14-22(18,19)12-3-2-6-21-12/h2-8,14H,1H3/b13-8+.
What are the key properties of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide?
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide has a molecular weight of 341.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide is sourced from PubChem (CID 110518228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).