N-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide

C16H15ClN2O2S — CID 57134101

IUPACN-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide
SMILESCSC(Cl)(C(=O)Nc1ccc(N)c(C=O)c1)c1ccccc1
InChIInChI=1S/C16H15ClN2O2S/c1-22-16(17,12-5-3-2-4-6-12)15(21)19-13-7-8-14(18)11(9-13)10-20/h2-10H,18H2,1H3,(H,19,21)
InChIKeyVJSFFMMABSFSMR-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.47
Rot. Bonds5

About N-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide

N-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide (PubChem CID 57134101) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is N-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide
PubChem CID57134101
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC NameN-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide
SMILESCSC(Cl)(C(=O)Nc1ccc(N)c(C=O)c1)c1ccccc1
InChIInChI=1S/C16H15ClN2O2S/c1-22-16(17,12-5-3-2-4-6-12)15(21)19-13-7-8-14(18)11(9-13)10-20/h2-10H,18H2,1H3,(H,19,21)
InChIKeyVJSFFMMABSFSMR-UHFFFAOYSA-N
XLogP3.47
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-anilinobenzaldehyde
CID 154532798
2-amino-5-hydrazinylbenzaldehyde
CID 88668282
benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597
2-amino-5-benzoylbenzaldehyde
CID 58625138
N-(4-chloro-3-formylphenyl)-2,2,2-trifluoroacetamide
CID 142053542
2-amino-N-(4-bromo-3-methylphenyl)-2-phenylpropanamide
CID 62488915
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
2-amino-N-(4-methylsulfanylphenyl)-2-phenylpropanamide
CID 62488562
N-(4-acetylphenyl)-2-hydroxy-2,2-diphenylacetamide
CID 12522226
N-(4-amino-3-methylphenyl)-2-methoxy-2-methylpropanamide
CID 103017832
2-amino-N-(4-chloro-3-fluorophenyl)-2-phenylpropanamide
CID 62487359
N-(4-fluorophenyl)-2-hydroxy-2,2-diphenylacetamide
CID 693053

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide?
The IUPAC name of N-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide (CID 57134101) is N-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide.
What is the SMILES notation for N-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide?
The canonical SMILES for N-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide is CSC(Cl)(C(=O)Nc1ccc(N)c(C=O)c1)c1ccccc1.
What is the InChIKey of N-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide?
The InChIKey is VJSFFMMABSFSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-22-16(17,12-5-3-2-4-6-12)15(21)19-13-7-8-14(18)11(9-13)10-20/h2-10H,18H2,1H3,(H,19,21).
What are the key properties of N-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide?
N-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide has a molecular weight of 334.83 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-formylphenyl)-2-chloro-2-methylsulfanyl-2-phenylacetamide is sourced from PubChem (CID 57134101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).