(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide

C24H33N3O7S2 — CID 125072329

IUPAC(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H33N3O7S2/c1-4-33-21-9-7-20(8-10-21)27(35(3,29)30)19(2)24(28)25-15-18-34-22-11-13-23(14-12-22)36(31,32)26-16-5-6-17-26/h7-14,19H,4-6,15-18H2,1-3H3,(H,25,28)/t19-/m1/s1
InChIKeyYQWUEPORRXGPCS-LJQANCHMSA-N
MW539.68 g/mol
LogP2.22
Rot. Bonds12

About (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide (PubChem CID 125072329) has the molecular formula C24H33N3O7S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
PubChem CID125072329
Molecular FormulaC24H33N3O7S2
Molecular Weight539.68 g/mol
Exact Mass539.18
IUPAC Name(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H33N3O7S2/c1-4-33-21-9-7-20(8-10-21)27(35(3,29)30)19(2)24(28)25-15-18-34-22-11-13-23(14-12-22)36(31,32)26-16-5-6-17-26/h7-14,19H,4-6,15-18H2,1-3H3,(H,25,28)/t19-/m1/s1
InChIKeyYQWUEPORRXGPCS-LJQANCHMSA-N
XLogP2.22
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240721
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 126325887
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133244711
(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
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133244713
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133234708
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]propanamide
CID 133234771
(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 125070834
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240716
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 125071297
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
CID 133234719

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The IUPAC name of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide (CID 125072329) is (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide.
What is the SMILES notation for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The canonical SMILES for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide is CCOc1ccc(N([C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The InChIKey is YQWUEPORRXGPCS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H33N3O7S2/c1-4-33-21-9-7-20(8-10-21)27(35(3,29)30)19(2)24(28)25-15-18-34-22-11-13-23(14-12-22)36(31,32)26-16-5-6-17-26/h7-14,19H,4-6,15-18H2,1-3H3,(H,25,28)/t19-/m1/s1.
What are the key properties of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide?
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide has a molecular weight of 539.68 g/mol, XLogP of 2.22, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide is sourced from PubChem (CID 125072329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).