N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide

C22H14Cl2N2OS2 — CID 2301646

IUPACN-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide
SMILESN#CC(NC(=O)c1ccccc1)=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl2N2OS2/c23-16-6-10-18(11-7-16)28-22(29-19-12-8-17(24)9-13-19)20(14-25)26-21(27)15-4-2-1-3-5-15/h1-13H,(H,26,27)
InChIKeyKQFNUXMSDFMQFG-UHFFFAOYSA-N
MW457.41 g/mol
LogP7.00
Rot. Bonds6

About N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide

N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide (PubChem CID 2301646) has the molecular formula C22H14Cl2N2OS2 and a molecular weight of 457.41 g/mol. Its IUPAC name is N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide.

Molecular Properties

Compound NameN-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide
PubChem CID2301646
Molecular FormulaC22H14Cl2N2OS2
Molecular Weight457.41 g/mol
Exact Mass455.99
IUPAC NameN-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide
SMILESN#CC(NC(=O)c1ccccc1)=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl2N2OS2/c23-16-6-10-18(11-7-16)28-22(29-19-12-8-17(24)9-13-19)20(14-25)26-21(27)15-4-2-1-3-5-15/h1-13H,(H,26,27)
InChIKeyKQFNUXMSDFMQFG-UHFFFAOYSA-N
XLogP7.00
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide?
The IUPAC name of N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide (CID 2301646) is N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide.
What is the SMILES notation for N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide?
The canonical SMILES for N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide is N#CC(NC(=O)c1ccccc1)=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1.
What is the InChIKey of N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide?
The InChIKey is KQFNUXMSDFMQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2OS2/c23-16-6-10-18(11-7-16)28-22(29-19-12-8-17(24)9-13-19)20(14-25)26-21(27)15-4-2-1-3-5-15/h1-13H,(H,26,27).
What are the key properties of N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide?
N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide has a molecular weight of 457.41 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide is sourced from PubChem (CID 2301646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).