N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide

C13H14N2O5S2 — CID 136873643

IUPACN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2cccs2)cc(OC)c1O
InChIInChI=1S/C13H14N2O5S2/c1-19-10-6-9(7-11(20-2)13(10)16)8-14-15-22(17,18)12-4-3-5-21-12/h3-8,15-16H,1-2H3/b14-8+
InChIKeyPWYWXFXNSLTQSW-RIYZIHGNSA-N
MW342.40 g/mol
LogP1.78
Rot. Bonds6

About N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide

N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide (PubChem CID 136873643) has the molecular formula C13H14N2O5S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide
PubChem CID136873643
Molecular FormulaC13H14N2O5S2
Molecular Weight342.40 g/mol
Exact Mass342.03
IUPAC NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2cccs2)cc(OC)c1O
InChIInChI=1S/C13H14N2O5S2/c1-19-10-6-9(7-11(20-2)13(10)16)8-14-15-22(17,18)12-4-3-5-21-12/h3-8,15-16H,1-2H3/b14-8+
InChIKeyPWYWXFXNSLTQSW-RIYZIHGNSA-N
XLogP1.78
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide
CID 136873641
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide
CID 136873667
N-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide
CID 110518258
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide
CID 110518228
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135873358
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 2355874
2-[2-ethoxy-4-[(E)-(thiophen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]-N,N-diethylacetamide
CID 110518118
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 1369575
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 136849979
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]thiophene-2-sulfonamide
CID 110518160
N-[(E)-(2,6-dichlorophenyl)methylideneamino]thiophene-2-sulfonamide
CID 12704246
[4-[(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2692698

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide?
The IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide (CID 136873643) is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide is COc1cc(/C=N/NS(=O)(=O)c2cccs2)cc(OC)c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide?
The InChIKey is PWYWXFXNSLTQSW-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H14N2O5S2/c1-19-10-6-9(7-11(20-2)13(10)16)8-14-15-22(17,18)12-4-3-5-21-12/h3-8,15-16H,1-2H3/b14-8+.
What are the key properties of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide?
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide has a molecular weight of 342.40 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide is sourced from PubChem (CID 136873643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).