[1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate

C14H13N3O3S — CID 140887393

IUPAC[1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate
SMILESCC(=NOS(=O)(=O)c1ccccc1)c1c(C#N)ccn1C
InChIInChI=1S/C14H13N3O3S/c1-11(14-12(10-15)8-9-17(14)2)16-20-21(18,19)13-6-4-3-5-7-13/h3-9H,1-2H3
InChIKeyKEEFPVNEYNPYFF-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.03
Rot. Bonds4

About [1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate

[1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate (PubChem CID 140887393) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is [1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate.

Molecular Properties

Compound Name[1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate
PubChem CID140887393
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name[1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate
SMILESCC(=NOS(=O)(=O)c1ccccc1)c1c(C#N)ccn1C
InChIInChI=1S/C14H13N3O3S/c1-11(14-12(10-15)8-9-17(14)2)16-20-21(18,19)13-6-4-3-5-7-13/h3-9H,1-2H3
InChIKeyKEEFPVNEYNPYFF-UHFFFAOYSA-N
XLogP2.03
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(1-phenylethylideneamino) benzenesulfonate
CID 86155707
3-cyano-1-methylpyrrole-2-carboxylic acid
CID 45082028
(1-thiophen-2-ylethylideneamino) benzenesulfonate
CID 87078851
[(E)-1-(5-acetamidothiophen-2-yl)ethylideneamino] benzenesulfonate
CID 135671994
[(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate
CID 87328764
(4-cyanoheptan-2-ylideneamino) benzenesulfonate
CID 140887426
(3-oxopentan-2-ylideneamino) benzenesulfonate
CID 173378620
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate
CID 150092447
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
(4-oxohexan-2-ylideneamino) benzenesulfonate
CID 173378651
[(E)-benzenesulfonyloxydiazenyl] benzenesulfonate
CID 144681395
[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate
CID 88531734

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate?
The IUPAC name of [1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate (CID 140887393) is [1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate.
What is the SMILES notation for [1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate?
The canonical SMILES for [1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate is CC(=NOS(=O)(=O)c1ccccc1)c1c(C#N)ccn1C.
What is the InChIKey of [1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate?
The InChIKey is KEEFPVNEYNPYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-11(14-12(10-15)8-9-17(14)2)16-20-21(18,19)13-6-4-3-5-7-13/h3-9H,1-2H3.
What are the key properties of [1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate?
[1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate has a molecular weight of 303.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate is sourced from PubChem (CID 140887393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).