N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C18H20N2O3S — CID 92683503

IUPACN-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCc1ccc([C@@H](C)NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N2O3S/c1-13-3-7-16(8-4-13)14(2)19-18(21)12-24-11-15-5-9-17(10-6-15)20(22)23/h3-10,14H,11-12H2,1-2H3,(H,19,21)/t14-/m1/s1
InChIKeyMYHDVGNZAHJQGO-CQSZACIVSA-N
MW344.44 g/mol
LogP4.01
Rot. Bonds7

About N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 92683503) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID92683503
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCc1ccc([C@@H](C)NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N2O3S/c1-13-3-7-16(8-4-13)14(2)19-18(21)12-24-11-15-5-9-17(10-6-15)20(22)23/h3-10,14H,11-12H2,1-2H3,(H,19,21)/t14-/m1/s1
InChIKeyMYHDVGNZAHJQGO-CQSZACIVSA-N
XLogP4.01
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methylsulfanyl]-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856144
N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 30387665
2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308837
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
2-[(4-methylphenyl)methylsulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 94016651
N-(2-hydroxy-4-methylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 9349754
N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 40613910
2-[(4-methylphenyl)methylsulfanyl]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 28633748
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 28632916
2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 28634214
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 51146585
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 92683503) is N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is Cc1ccc([C@@H](C)NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is MYHDVGNZAHJQGO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-3-7-16(8-4-13)14(2)19-18(21)12-24-11-15-5-9-17(10-6-15)20(22)23/h3-10,14H,11-12H2,1-2H3,(H,19,21)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 344.44 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 92683503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).