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

C16H13N3O2S — CID 15967400

IUPAC2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile
SMILESCC1=CN(C(=C=N)C#N)C=C/C1=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13N3O2S/c1-13-11-19(15(9-17)10-18)8-7-14(13)12-22(20,21)16-5-3-2-4-6-16/h2-8,11-12,17H,1H3/b14-12+
InChIKeyXVDRXMRTFRCOKY-WYMLVPIESA-N
MW311.37 g/mol
LogP2.73
Rot. Bonds3

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

2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile (PubChem CID 15967400) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile.

Molecular Properties

Compound Name2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile
PubChem CID15967400
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile
SMILESCC1=CN(C(=C=N)C#N)C=C/C1=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13N3O2S/c1-13-11-19(15(9-17)10-18)8-7-14(13)12-22(20,21)16-5-3-2-4-6-16/h2-8,11-12,17H,1H3/b14-12+
InChIKeyXVDRXMRTFRCOKY-WYMLVPIESA-N
XLogP2.73
TPSA85.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.73
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'}

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Related Compounds

2-[(4E)-4-(benzenesulfonylmethylidene)-3-butyl-1-pyridinyl]-3-iminoprop-2-enenitrile
CID 15978830
sodium 2-[4-(benzenesulfonylmethylidene)-1-pyridinyl]propanedinitrile
CID 10018832
2-(benzenesulfonyl)ethenimine
CID 15530554
(E)-1-(benzenesulfonyl)prop-1-en-2-ol
CID 118410381
4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one
CID 131848252
[2-(benzenesulfonyl)-1-phenylethenyl]benzene
CID 822356
benzenesulfonylbenzene;ethane;methanol
CID 123145310
(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
CID 22243769
1-methyl-4-[(4-methylphenyl)sulfonylmethylidene]pyridine
CID 71348390
2-chloroprop-1-enylsulfonylbenzene
CID 71326207
(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
CID 19831534
5-(benzenesulfonylmethylidene)-2H-1,2,4-triazine
CID 71416283

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile?
The IUPAC name of 2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile (CID 15967400) is 2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile.
What is the SMILES notation for 2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile?
The canonical SMILES for 2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile is CC1=CN(C(=C=N)C#N)C=C/C1=C\S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile?
The InChIKey is XVDRXMRTFRCOKY-WYMLVPIESA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-13-11-19(15(9-17)10-18)8-7-14(13)12-22(20,21)16-5-3-2-4-6-16/h2-8,11-12,17H,1H3/b14-12+.
What are the key properties of 2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile?
2-[(4E)-4-(benzenesulfonylmethylidene)-3-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile has a molecular weight of 311.37 g/mol, XLogP of 2.73, 3 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-methyl-1-pyridinyl]-3-iminoprop-2-enenitrile is sourced from PubChem (CID 15967400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).