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

C13H15N3O3S — CID 135614386

IUPAC4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C/c2ccc[nH]2)cc1
InChIInChI=1S/C13H15N3O3S/c1-2-19-12-5-7-13(8-6-12)20(17,18)16-15-10-11-4-3-9-14-11/h3-10,14,16H,2H2,1H3/b15-10+
InChIKeyGVCPIGLTUNZZQU-XNTDXEJSSA-N
MW293.35 g/mol
LogP1.73
Rot. Bonds6

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

4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide (PubChem CID 135614386) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
PubChem CID135614386
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C/c2ccc[nH]2)cc1
InChIInChI=1S/C13H15N3O3S/c1-2-19-12-5-7-13(8-6-12)20(17,18)16-15-10-11-4-3-9-14-11/h3-10,14,16H,2H2,1H3/b15-10+
InChIKeyGVCPIGLTUNZZQU-XNTDXEJSSA-N
XLogP1.73
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.73
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-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
CID 135506648
4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
CID 135716267
4-ethoxy-N-[(4-fluorophenyl)methylideneamino]benzenesulfonamide
CID 2643152
4-ethoxy-N-[(2-ethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643189
4-nitro-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
CID 136851968
N-[(4-chlorophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 2643147
4-ethoxy-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 6910172
4-ethoxy-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
CID 110516688
4-ethoxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 6908628
4-ethoxy-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide
CID 110516725
4-ethoxy-N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516667
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516755

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide (CID 135614386) is 4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide is CCOc1ccc(S(=O)(=O)N/N=C/c2ccc[nH]2)cc1.
What is the InChIKey of 4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide?
The InChIKey is GVCPIGLTUNZZQU-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-2-19-12-5-7-13(8-6-12)20(17,18)16-15-10-11-4-3-9-14-11/h3-10,14,16H,2H2,1H3/b15-10+.
What are the key properties of 4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide?
4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide has a molecular weight of 293.35 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide is sourced from PubChem (CID 135614386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).