2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide

C19H23N3O6S — CID 27336180

IUPAC2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
SMILESCc1cc(C)cc(OCC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O6S/c1-13-8-14(2)10-15(9-13)28-12-19(23)21-7-6-20-17-5-4-16(29(3,26)27)11-18(17)22(24)25/h4-5,8-11,20H,6-7,12H2,1-3H3,(H,21,23)
InChIKeyRLMWKQPEMCXWSW-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.22
Rot. Bonds9

About 2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide

2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide (PubChem CID 27336180) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
PubChem CID27336180
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
SMILESCc1cc(C)cc(OCC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O6S/c1-13-8-14(2)10-15(9-13)28-12-19(23)21-7-6-20-17-5-4-16(29(3,26)27)11-18(17)22(24)25/h4-5,8-11,20H,6-7,12H2,1-3H3,(H,21,23)
InChIKeyRLMWKQPEMCXWSW-UHFFFAOYSA-N
XLogP2.22
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
CID 55607478
2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 41284052
2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9012223
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46547039
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide
CID 27336137
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 55699692
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036588

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide (CID 27336180) is 2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide is Cc1cc(C)cc(OCC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide?
The InChIKey is RLMWKQPEMCXWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-13-8-14(2)10-15(9-13)28-12-19(23)21-7-6-20-17-5-4-16(29(3,26)27)11-18(17)22(24)25/h4-5,8-11,20H,6-7,12H2,1-3H3,(H,21,23).
What are the key properties of 2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide?
2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide has a molecular weight of 421.48 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 27336180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).