N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

C18H21N3O6S — CID 30230420

IUPACN-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCc1ccc(OCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H21N3O6S/c1-14-6-8-17(9-7-14)27-11-10-19-18(22)13-20(28(2,25)26)15-4-3-5-16(12-15)21(23)24/h3-9,12H,10-11,13H2,1-2H3,(H,19,22)
InChIKeyTXLMDLTWTRDLMH-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.86
Rot. Bonds9

About N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 30230420) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
PubChem CID30230420
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC NameN-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCc1ccc(OCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H21N3O6S/c1-14-6-8-17(9-7-14)27-11-10-19-18(22)13-20(28(2,25)26)15-4-3-5-16(12-15)21(23)24/h3-9,12H,10-11,13H2,1-2H3,(H,19,22)
InChIKeyTXLMDLTWTRDLMH-UHFFFAOYSA-N
XLogP1.86
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30219855
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30211247
N-(4-ethoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1290835
N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1310886
N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 30230411
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94848392
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156
N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1303570
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(3,5-dimethylphenoxy)ethyl]acetamide
CID 95161760
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30242800
N-[2-(4-methylphenoxy)ethyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 30224282
N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 43897403

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 30230420) is N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is Cc1ccc(OCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The InChIKey is TXLMDLTWTRDLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-14-6-8-17(9-7-14)27-11-10-19-18(22)13-20(28(2,25)26)15-4-3-5-16(12-15)21(23)24/h3-9,12H,10-11,13H2,1-2H3,(H,19,22).
What are the key properties of N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 407.45 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 30230420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).