(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide

C22H30N2O5S — CID 125070834

IUPAC(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)NCCOc2cc(C)cc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O5S/c1-6-28-20-9-7-19(8-10-20)24(30(5,26)27)18(4)22(25)23-11-12-29-21-14-16(2)13-17(3)15-21/h7-10,13-15,18H,6,11-12H2,1-5H3,(H,23,25)/t18-/m1/s1
InChIKeyAUXUJYRPJIJUGT-GOSISDBHSA-N
MW434.56 g/mol
LogP3.05
Rot. Bonds10

About (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide

(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide (PubChem CID 125070834) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
PubChem CID125070834
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)NCCOc2cc(C)cc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O5S/c1-6-28-20-9-7-19(8-10-20)24(30(5,26)27)18(4)22(25)23-11-12-29-21-14-16(2)13-17(3)15-21/h7-10,13-15,18H,6,11-12H2,1-5H3,(H,23,25)/t18-/m1/s1
InChIKeyAUXUJYRPJIJUGT-GOSISDBHSA-N
XLogP3.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-phenoxyethyl)propanamide
CID 125057294
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]propanamide
CID 133185303
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 125072329
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 132667602
(2S)-N-(2,5-dimethylphenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1333488
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide
CID 133240317
(2R)-N-[2-(4-chlorophenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 125057542
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 1320042
2-(4-ethoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 2914975
(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 125071295
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 133185401
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 133185289

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide (CID 125070834) is (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide is CCOc1ccc(N([C@H](C)C(=O)NCCOc2cc(C)cc(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is AUXUJYRPJIJUGT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-6-28-20-9-7-19(8-10-20)24(30(5,26)27)18(4)22(25)23-11-12-29-21-14-16(2)13-17(3)15-21/h7-10,13-15,18H,6,11-12H2,1-5H3,(H,23,25)/t18-/m1/s1.
What are the key properties of (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 434.56 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125070834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).