3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide

C18H19Cl2N3O6S — CID 55607478

IUPAC3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)CCOc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19Cl2N3O6S/c1-30(27,28)13-3-5-16(17(11-13)23(25)26)21-7-8-22-18(24)6-9-29-12-2-4-14(19)15(20)10-12/h2-5,10-11,21H,6-9H2,1H3,(H,22,24)
InChIKeyJMJDORCJZXUFDA-UHFFFAOYSA-N
MW476.34 g/mol
LogP3.30
Rot. Bonds10

About 3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide

3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide (PubChem CID 55607478) has the molecular formula C18H19Cl2N3O6S and a molecular weight of 476.34 g/mol. Its IUPAC name is 3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
PubChem CID55607478
Molecular FormulaC18H19Cl2N3O6S
Molecular Weight476.34 g/mol
Exact Mass475.04
IUPAC Name3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)CCOc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19Cl2N3O6S/c1-30(27,28)13-3-5-16(17(11-13)23(25)26)21-7-8-22-18(24)6-9-29-12-2-4-14(19)15(20)10-12/h2-5,10-11,21H,6-9H2,1H3,(H,22,24)
InChIKeyJMJDORCJZXUFDA-UHFFFAOYSA-N
XLogP3.30
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 53.30
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

N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40677192
2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 27336180
2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 41284052
3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
CID 55933060
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide
CID 27336137
sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
CID 50912797
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46547039
(E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
CID 27336365
3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
CID 37020807
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide?
The IUPAC name of 3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide (CID 55607478) is 3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide.
What is the SMILES notation for 3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide?
The canonical SMILES for 3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide is CS(=O)(=O)c1ccc(NCCNC(=O)CCOc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide?
The InChIKey is JMJDORCJZXUFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O6S/c1-30(27,28)13-3-5-16(17(11-13)23(25)26)21-7-8-22-18(24)6-9-29-12-2-4-14(19)15(20)10-12/h2-5,10-11,21H,6-9H2,1H3,(H,22,24).
What are the key properties of 3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide?
3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide has a molecular weight of 476.34 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide is sourced from PubChem (CID 55607478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).