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

C22H14Br2N2OS2 — CID 45148603

IUPACN-[2,2-bis[(4-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide
SMILESN#CC(NC(=O)c1ccccc1)=C(Sc1ccc(Br)cc1)Sc1ccc(Br)cc1
InChIInChI=1S/C22H14Br2N2OS2/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)
InChIKeyLUSNYRREHBTORF-UHFFFAOYSA-N
MW546.31 g/mol
LogP7.22
Rot. Bonds6

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

N-[2,2-bis[(4-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide (PubChem CID 45148603) has the molecular formula C22H14Br2N2OS2 and a molecular weight of 546.31 g/mol. Its IUPAC name is N-[2,2-bis[(4-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide.

Molecular Properties

Compound NameN-[2,2-bis[(4-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide
PubChem CID45148603
Molecular FormulaC22H14Br2N2OS2
Molecular Weight546.31 g/mol
Exact Mass543.89
IUPAC NameN-[2,2-bis[(4-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide
SMILESN#CC(NC(=O)c1ccccc1)=C(Sc1ccc(Br)cc1)Sc1ccc(Br)cc1
InChIInChI=1S/C22H14Br2N2OS2/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)
InChIKeyLUSNYRREHBTORF-UHFFFAOYSA-N
XLogP7.22
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.31
LogP ≤ 57.22
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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Related Compounds

N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide
CID 2301646
N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide
CID 73254159
N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide
CID 17013105
N-carbonocyanidoylbenzamide
CID 121227366
N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide
CID 121238623
2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide
CID 45126736
1-bromo-4-[(E)-2-chloro-1-phenylethenyl]sulfanylbenzene
CID 139262827
N-[(Z)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-cyanoethenyl]-4-fluorobenzamide
CID 39863755
N'-(1,2,2-tricyanoethenyl)benzohydrazide
CID 569500
4-bromo-N-[(2E)-2-[(2-cyanoacetyl)hydrazinylidene]-2-phenylethyl]benzamide
CID 27876472
methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 15562206
N-benzoyl-3-bromobenzamide
CID 118577200

Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis[(4-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide?
The IUPAC name of N-[2,2-bis[(4-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide (CID 45148603) is N-[2,2-bis[(4-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide.
What is the SMILES notation for N-[2,2-bis[(4-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide?
The canonical SMILES for N-[2,2-bis[(4-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide is N#CC(NC(=O)c1ccccc1)=C(Sc1ccc(Br)cc1)Sc1ccc(Br)cc1.
What is the InChIKey of N-[2,2-bis[(4-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide?
The InChIKey is LUSNYRREHBTORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2N2OS2/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-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide?
N-[2,2-bis[(4-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide has a molecular weight of 546.31 g/mol, XLogP of 7.22, 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-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide is sourced from PubChem (CID 45148603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).