N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide

C19H19Cl2N3O4S — CID 134061563

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19Cl2N3O4S/c1-3-23(11-17(25)22-18-15(20)5-4-6-16(18)21)19(26)12(2)29-14-9-7-13(8-10-14)24(27)28/h4-10,12H,3,11H2,1-2H3,(H,22,25)
InChIKeyRAQVNNNVYXENGO-UHFFFAOYSA-N
MW456.35 g/mol
LogP4.87
Rot. Bonds8

About N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 134061563) has the molecular formula C19H19Cl2N3O4S and a molecular weight of 456.35 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID134061563
Molecular FormulaC19H19Cl2N3O4S
Molecular Weight456.35 g/mol
Exact Mass455.05
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19Cl2N3O4S/c1-3-23(11-17(25)22-18-15(20)5-4-6-16(18)21)19(26)12(2)29-14-9-7-13(8-10-14)24(27)28/h4-10,12H,3,11H2,1-2H3,(H,22,25)
InChIKeyRAQVNNNVYXENGO-UHFFFAOYSA-N
XLogP4.87
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 43021951
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 40605982
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 25314718
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357293
N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 38563756
ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 25313437
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 24553223
2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 7927462
N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55672861
4-amino-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylpentanamide;hydrochloride
CID 120559498
2-(4-acetamidophenyl)sulfanyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 55874865

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide (CID 134061563) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide is CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is RAQVNNNVYXENGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4S/c1-3-23(11-17(25)22-18-15(20)5-4-6-16(18)21)19(26)12(2)29-14-9-7-13(8-10-14)24(27)28/h4-10,12H,3,11H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 456.35 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 134061563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).