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

C26H22Cl2N2OS2 — CID 73254159

IUPACN-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(C#N)=C(Sc2ccc(Cl)cc2)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22Cl2N2OS2/c1-26(2,3)18-6-4-17(5-7-18)24(31)30-23(16-29)25(32-21-12-8-19(27)9-13-21)33-22-14-10-20(28)11-15-22/h4-15H,1-3H3,(H,30,31)
InChIKeyFZVSMEKUXXWFBV-UHFFFAOYSA-N
MW513.52 g/mol
LogP8.30
Rot. Bonds6

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

N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide (PubChem CID 73254159) has the molecular formula C26H22Cl2N2OS2 and a molecular weight of 513.52 g/mol. Its IUPAC name is N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide
PubChem CID73254159
Molecular FormulaC26H22Cl2N2OS2
Molecular Weight513.52 g/mol
Exact Mass512.06
IUPAC NameN-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(C#N)=C(Sc2ccc(Cl)cc2)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22Cl2N2OS2/c1-26(2,3)18-6-4-17(5-7-18)24(31)30-23(16-29)25(32-21-12-8-19(27)9-13-21)33-22-14-10-20(28)11-15-22/h4-15H,1-3H3,(H,30,31)
InChIKeyFZVSMEKUXXWFBV-UHFFFAOYSA-N
XLogP8.30
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 58.30
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]-4-tert-butylbenzamide?
The IUPAC name of N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide (CID 73254159) is N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NC(C#N)=C(Sc2ccc(Cl)cc2)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide?
The InChIKey is FZVSMEKUXXWFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2OS2/c1-26(2,3)18-6-4-17(5-7-18)24(31)30-23(16-29)25(32-21-12-8-19(27)9-13-21)33-22-14-10-20(28)11-15-22/h4-15H,1-3H3,(H,30,31).
What are the key properties of N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide?
N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide has a molecular weight of 513.52 g/mol, XLogP of 8.30, 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]-4-tert-butylbenzamide is sourced from PubChem (CID 73254159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).