(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide

C20H34N4O4S — CID 92764926

IUPAC(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H34N4O4S/c1-5-28-19-9-7-18(8-10-19)24(29(4,26)27)17(2)20(25)21-11-6-12-23-15-13-22(3)14-16-23/h7-10,17H,5-6,11-16H2,1-4H3,(H,21,25)/t17-/m1/s1
InChIKeyIROMEZYMEKBOPD-QGZVFWFLSA-N
MW426.58 g/mol
LogP0.99
Rot. Bonds10

About (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (PubChem CID 92764926) has the molecular formula C20H34N4O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
PubChem CID92764926
Molecular FormulaC20H34N4O4S
Molecular Weight426.58 g/mol
Exact Mass426.23
IUPAC Name(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H34N4O4S/c1-5-28-19-9-7-18(8-10-19)24(29(4,26)27)17(2)20(25)21-11-6-12-23-15-13-22(3)14-16-23/h7-10,17H,5-6,11-16H2,1-4H3,(H,21,25)/t17-/m1/s1
InChIKeyIROMEZYMEKBOPD-QGZVFWFLSA-N
XLogP0.99
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 132663988
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-phenoxyethyl)propanamide
CID 125057294
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94014290
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 125075203
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 125075204
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]propanamide
CID 133185303
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125074182
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 125072329
2-(4-ethoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 2914975
(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 125070834
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 133185289
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072340

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (CID 92764926) is (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is CCOc1ccc(N([C@H](C)C(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The InChIKey is IROMEZYMEKBOPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H34N4O4S/c1-5-28-19-9-7-18(8-10-19)24(29(4,26)27)17(2)20(25)21-11-6-12-23-15-13-22(3)14-16-23/h7-10,17H,5-6,11-16H2,1-4H3,(H,21,25)/t17-/m1/s1.
What are the key properties of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide has a molecular weight of 426.58 g/mol, XLogP of 0.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 92764926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).