(2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide

C22H21Cl2N3OS — CID 92850849

IUPAC(2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
SMILESCc1cc(/C=N\NC(=O)[C@H](C)Sc2ccccc2)c(C)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H21Cl2N3OS/c1-14-11-17(15(2)27(14)21-12-18(23)9-10-20(21)24)13-25-26-22(28)16(3)29-19-7-5-4-6-8-19/h4-13,16H,1-3H3,(H,26,28)/b25-13-/t16-/m0/s1
InChIKeySWUFFZZVVNGJRC-QQAHGDJHSA-N
MW446.40 g/mol
LogP6.03
Rot. Bonds6

About (2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide

(2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide (PubChem CID 92850849) has the molecular formula C22H21Cl2N3OS and a molecular weight of 446.40 g/mol. Its IUPAC name is (2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
PubChem CID92850849
Molecular FormulaC22H21Cl2N3OS
Molecular Weight446.40 g/mol
Exact Mass445.08
IUPAC Name(2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
SMILESCc1cc(/C=N\NC(=O)[C@H](C)Sc2ccccc2)c(C)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H21Cl2N3OS/c1-14-11-17(15(2)27(14)21-12-18(23)9-10-20(21)24)13-25-26-22(28)16(3)29-19-7-5-4-6-8-19/h4-13,16H,1-3H3,(H,26,28)/b25-13-/t16-/m0/s1
InChIKeySWUFFZZVVNGJRC-QQAHGDJHSA-N
XLogP6.03
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94837975
(2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94837974
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]propanamide
CID 92850859
(2R)-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 92850830
(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126151239
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850887
(2R)-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94838542
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850888
(2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 5443236
(2S)-N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 1003526
N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2,2-trifluoroacetamide
CID 2312267
N-(2-chlorophenyl)-N'-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132951160

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide?
The IUPAC name of (2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide (CID 92850849) is (2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide is Cc1cc(/C=N\NC(=O)[C@H](C)Sc2ccccc2)c(C)n1-c1cc(Cl)ccc1Cl.
What is the InChIKey of (2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide?
The InChIKey is SWUFFZZVVNGJRC-QQAHGDJHSA-N. The full InChI is InChI=1S/C22H21Cl2N3OS/c1-14-11-17(15(2)27(14)21-12-18(23)9-10-20(21)24)13-25-26-22(28)16(3)29-19-7-5-4-6-8-19/h4-13,16H,1-3H3,(H,26,28)/b25-13-/t16-/m0/s1.
What are the key properties of (2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide?
(2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide has a molecular weight of 446.40 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 92850849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).