2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile

C19H19N3O2S — CID 15978830

IUPAC2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile
SMILESCCCCC1=CN(C(=C=N)C#N)C=C/C1=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-2-3-7-16-14-22(18(12-20)13-21)11-10-17(16)15-25(23,24)19-8-5-4-6-9-19/h4-6,8-11,14-15,20H,2-3,7H2,1H3/b17-15+
InChIKeyYYPPDVNTZDKTEO-BMRADRMJSA-N
MW353.45 g/mol
LogP3.90
Rot. Bonds6

About 2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile

2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile (PubChem CID 15978830) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile.

Molecular Properties

Compound Name2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile
PubChem CID15978830
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile
SMILESCCCCC1=CN(C(=C=N)C#N)C=C/C1=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-2-3-7-16-14-22(18(12-20)13-21)11-10-17(16)15-25(23,24)19-8-5-4-6-9-19/h4-6,8-11,14-15,20H,2-3,7H2,1H3/b17-15+
InChIKeyYYPPDVNTZDKTEO-BMRADRMJSA-N
XLogP3.90
TPSA85.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile 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

2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile
CID 15967400
sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile
CID 10018832
benzenesulfonic acid;octan-1-amine
CID 174942315
benzenesulfonic acid;nonane
CID 158294552
(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404
N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine
CID 6383965
(2Z)-2-(benzenesulfonyl)-2-[3-(4-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 2014729
2-(benzenesulfonyl)ethenimine
CID 15530554
(E)-2-(benzenesulfonylmethyl)pent-2-enenitrile
CID 91998685
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid
CID 91325897
2-(benzenesulfonyl)-3-propan-2-ylheptanenitrile
CID 101129589

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile?
The IUPAC name of 2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile (CID 15978830) is 2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile.
What is the SMILES notation for 2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile?
The canonical SMILES for 2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile is CCCCC1=CN(C(=C=N)C#N)C=C/C1=C\S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile?
The InChIKey is YYPPDVNTZDKTEO-BMRADRMJSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-2-3-7-16-14-22(18(12-20)13-21)11-10-17(16)15-25(23,24)19-8-5-4-6-9-19/h4-6,8-11,14-15,20H,2-3,7H2,1H3/b17-15+.
What are the key properties of 2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile?
2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile has a molecular weight of 353.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile is sourced from PubChem (CID 15978830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).