(Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide

C22H14BrClN2OS — CID 126109410

IUPAC(Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1ccc(Sc2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H14BrClN2OS/c23-17-3-7-19(8-4-17)26-22(27)16(14-25)13-15-1-9-20(10-2-15)28-21-11-5-18(24)6-12-21/h1-13H,(H,26,27)/b16-13-
InChIKeyAGCHLQVRAYKQKF-SSZFMOIBSA-N
MW469.79 g/mol
LogP6.80
Rot. Bonds5

About (Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide

(Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide (PubChem CID 126109410) has the molecular formula C22H14BrClN2OS and a molecular weight of 469.79 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide
PubChem CID126109410
Molecular FormulaC22H14BrClN2OS
Molecular Weight469.79 g/mol
Exact Mass467.97
IUPAC Name(Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1ccc(Sc2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H14BrClN2OS/c23-17-3-7-19(8-4-17)26-22(27)16(14-25)13-15-1-9-20(10-2-15)28-21-11-5-18(24)6-12-21/h1-13H,(H,26,27)/b16-13-
InChIKeyAGCHLQVRAYKQKF-SSZFMOIBSA-N
XLogP6.80
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.79
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3951523
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 6026563
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
(Z)-N-(4-chlorophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1270006
3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4147668
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
(Z)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
CID 126102160
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799
3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5240634
(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide (CID 126109410) is (Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide is N#C/C(=C/c1ccc(Sc2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide?
The InChIKey is AGCHLQVRAYKQKF-SSZFMOIBSA-N. The full InChI is InChI=1S/C22H14BrClN2OS/c23-17-3-7-19(8-4-17)26-22(27)16(14-25)13-15-1-9-20(10-2-15)28-21-11-5-18(24)6-12-21/h1-13H,(H,26,27)/b16-13-.
What are the key properties of (Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide?
(Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide has a molecular weight of 469.79 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 126109410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).