(4-cyanoheptan-2-ylideneamino) benzenesulfonate

C14H18N2O3S — CID 140887426

IUPAC(4-cyanoheptan-2-ylideneamino) benzenesulfonate
SMILESCCCC(C#N)CC(C)=NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c1-3-7-13(11-15)10-12(2)16-19-20(17,18)14-8-5-4-6-9-14/h4-6,8-9,13H,3,7,10H2,1-2H3
InChIKeyLQXPZZHZMPZDQQ-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.10
Rot. Bonds7

About (4-cyanoheptan-2-ylideneamino) benzenesulfonate

(4-cyanoheptan-2-ylideneamino) benzenesulfonate (PubChem CID 140887426) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (4-cyanoheptan-2-ylideneamino) benzenesulfonate.

Molecular Properties

Compound Name(4-cyanoheptan-2-ylideneamino) benzenesulfonate
PubChem CID140887426
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(4-cyanoheptan-2-ylideneamino) benzenesulfonate
SMILESCCCC(C#N)CC(C)=NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c1-3-7-13(11-15)10-12(2)16-19-20(17,18)14-8-5-4-6-9-14/h4-6,8-9,13H,3,7,10H2,1-2H3
InChIKeyLQXPZZHZMPZDQQ-UHFFFAOYSA-N
XLogP3.10
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-cyanoheptan-2-ylideneamino) benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-oxohexan-2-ylideneamino) benzenesulfonate
CID 173378651
[(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate
CID 87328764
[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate
CID 88531734
(3-oxopentan-2-ylideneamino) benzenesulfonate
CID 173378620
5-phenylmethoxyimino-2-propylhexanenitrile
CID 140887382
2-propyl-5-triphenylsilyloxyiminohexanenitrile
CID 140887488
(1-phenylethylideneamino) benzenesulfonate
CID 86155707
pentan-2-yl benzenesulfonate
CID 89440209
2-cyanopentyl benzoate
CID 123568699
[1-(3-cyano-1-methylpyrrol-2-yl)ethylideneamino] benzenesulfonate
CID 140887393
2-[(2-hydroxyphenyl)methyl]pentanenitrile
CID 19858494
(1-cyano-2-methylpropyl) benzenesulfonate
CID 121218806

Frequently Asked Questions

What is the IUPAC name of (4-cyanoheptan-2-ylideneamino) benzenesulfonate?
The IUPAC name of (4-cyanoheptan-2-ylideneamino) benzenesulfonate (CID 140887426) is (4-cyanoheptan-2-ylideneamino) benzenesulfonate.
What is the SMILES notation for (4-cyanoheptan-2-ylideneamino) benzenesulfonate?
The canonical SMILES for (4-cyanoheptan-2-ylideneamino) benzenesulfonate is CCCC(C#N)CC(C)=NOS(=O)(=O)c1ccccc1.
What is the InChIKey of (4-cyanoheptan-2-ylideneamino) benzenesulfonate?
The InChIKey is LQXPZZHZMPZDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-7-13(11-15)10-12(2)16-19-20(17,18)14-8-5-4-6-9-14/h4-6,8-9,13H,3,7,10H2,1-2H3.
What are the key properties of (4-cyanoheptan-2-ylideneamino) benzenesulfonate?
(4-cyanoheptan-2-ylideneamino) benzenesulfonate has a molecular weight of 294.38 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanoheptan-2-ylideneamino) benzenesulfonate is sourced from PubChem (CID 140887426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).