4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide

C12H13N3O3S — CID 135506648

IUPAC4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N/N=C/c2ccc[nH]2)cc1
InChIInChI=1S/C12H13N3O3S/c1-18-11-4-6-12(7-5-11)19(16,17)15-14-9-10-3-2-8-13-10/h2-9,13,15H,1H3/b14-9+
InChIKeyIRABCSZAXWNTQT-NTEUORMPSA-N
MW279.32 g/mol
LogP1.34
Rot. Bonds5

About 4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide

4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide (PubChem CID 135506648) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
PubChem CID135506648
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N/N=C/c2ccc[nH]2)cc1
InChIInChI=1S/C12H13N3O3S/c1-18-11-4-6-12(7-5-11)19(16,17)15-14-9-10-3-2-8-13-10/h2-9,13,15H,1H3/b14-9+
InChIKeyIRABCSZAXWNTQT-NTEUORMPSA-N
XLogP1.34
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
CID 135614386
4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
CID 135716267
4-nitro-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
CID 136851968
N-[(Z)-1H-imidazol-2-ylmethylideneamino]-4-methoxybenzenesulfonamide
CID 136759638
4-methoxy-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 136742500
4-methoxy-N-[(Z)-thiophen-2-ylmethylideneamino]benzenesulfonamide
CID 5407738
4-methoxy-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide
CID 135567679
(2Z)-2-[(4-methoxyphenyl)sulfonylhydrazinylidene]acetic acid
CID 5373444
4-methoxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide
CID 17338078
N-[(Z)-2-(dimethylamino)ethylideneamino]-4-methoxybenzenesulfonamide
CID 5477861
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methoxybenzenesulfonamide
CID 135795952
N-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 136717924

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide (CID 135506648) is 4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide is COc1ccc(S(=O)(=O)N/N=C/c2ccc[nH]2)cc1.
What is the InChIKey of 4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide?
The InChIKey is IRABCSZAXWNTQT-NTEUORMPSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-18-11-4-6-12(7-5-11)19(16,17)15-14-9-10-3-2-8-13-10/h2-9,13,15H,1H3/b14-9+.
What are the key properties of 4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide?
4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide has a molecular weight of 279.32 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide is sourced from PubChem (CID 135506648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).