N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide

C12H11ClN2O4S2 — CID 136873641

IUPACN-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2cccs2)cc(Cl)c1O
InChIInChI=1S/C12H11ClN2O4S2/c1-19-10-6-8(5-9(13)12(10)16)7-14-15-21(17,18)11-3-2-4-20-11/h2-7,15-16H,1H3/b14-7+
InChIKeyGCECJTPSAJZAPF-VGOFMYFVSA-N
MW346.82 g/mol
LogP2.43
Rot. Bonds5

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

N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide (PubChem CID 136873641) has the molecular formula C12H11ClN2O4S2 and a molecular weight of 346.82 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide
PubChem CID136873641
Molecular FormulaC12H11ClN2O4S2
Molecular Weight346.82 g/mol
Exact Mass345.98
IUPAC NameN-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2cccs2)cc(Cl)c1O
InChIInChI=1S/C12H11ClN2O4S2/c1-19-10-6-8(5-9(13)12(10)16)7-14-15-21(17,18)11-3-2-4-20-11/h2-7,15-16H,1H3/b14-7+
InChIKeyGCECJTPSAJZAPF-VGOFMYFVSA-N
XLogP2.43
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide
CID 136873643
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
5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789466
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136873525
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide
CID 110518228
N-[(E)-(2,6-dichlorophenyl)methylideneamino]thiophene-2-sulfonamide
CID 12704246
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6910107
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 2355874
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135873358
2-chloro-4-[(E)-[(2-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenol
CID 135622259
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136661481

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide?
The IUPAC name of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide (CID 136873641) is N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide?
The canonical SMILES for N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide is COc1cc(/C=N/NS(=O)(=O)c2cccs2)cc(Cl)c1O.
What is the InChIKey of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide?
The InChIKey is GCECJTPSAJZAPF-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H11ClN2O4S2/c1-19-10-6-8(5-9(13)12(10)16)7-14-15-21(17,18)11-3-2-4-20-11/h2-7,15-16H,1H3/b14-7+.
What are the key properties of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide?
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide has a molecular weight of 346.82 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide is sourced from PubChem (CID 136873641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).