N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide

C21H25ClN2O4S — CID 24982956

IUPACN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-4-24(14-20(25)23-19-13-17(22)8-7-16(19)3)21(26)11-12-29(27,28)18-9-5-15(2)6-10-18/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,25)
InChIKeyITAXAFLDJLOENB-UHFFFAOYSA-N
MW436.96 g/mol
LogP3.61
Rot. Bonds8

About N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide

N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 24982956) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID24982956
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC NameN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-4-24(14-20(25)23-19-13-17(22)8-7-16(19)3)21(26)11-12-29(27,28)18-9-5-15(2)6-10-18/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,25)
InChIKeyITAXAFLDJLOENB-UHFFFAOYSA-N
XLogP3.61
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide (CID 24982956) is N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide is CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is ITAXAFLDJLOENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-4-24(14-20(25)23-19-13-17(22)8-7-16(19)3)21(26)11-12-29(27,28)18-9-5-15(2)6-10-18/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,25).
What are the key properties of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide?
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 436.96 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 24982956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).