2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide

C18H21N3O3S — CID 9308837

IUPAC2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide
SMILESCc1ccc(CSCC(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O3S/c1-14-2-4-15(5-3-14)12-25-13-18(22)20-11-10-19-16-6-8-17(9-7-16)21(23)24/h2-9,19H,10-13H2,1H3,(H,20,22)
InChIKeyYOTHECXUFXOBTG-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.36
Rot. Bonds9

About 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide

2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide (PubChem CID 9308837) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide
PubChem CID9308837
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide
SMILESCc1ccc(CSCC(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O3S/c1-14-2-4-15(5-3-14)12-25-13-18(22)20-11-10-19-16-6-8-17(9-7-16)21(23)24/h2-9,19H,10-13H2,1H3,(H,20,22)
InChIKeyYOTHECXUFXOBTG-UHFFFAOYSA-N
XLogP3.36
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 2288011
N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92683503
N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 126143761
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447
N-(2-hydroxy-4-methylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 9349754
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 2897719
(2S)-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100557286
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
2-(2-methylphenyl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308940
2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 51222088
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 26446169

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide (CID 9308837) is 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide is Cc1ccc(CSCC(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide?
The InChIKey is YOTHECXUFXOBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-14-2-4-15(5-3-14)12-25-13-18(22)20-11-10-19-16-6-8-17(9-7-16)21(23)24/h2-9,19H,10-13H2,1H3,(H,20,22).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide?
2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide has a molecular weight of 359.45 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 9308837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).