(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide

C24H33N3O7S2 — CID 125071297

IUPAC(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
SMILESCOc1ccc(C)cc1N([C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O7S2/c1-18-7-12-23(33-3)22(17-18)27(35(4,29)30)19(2)24(28)25-13-16-34-20-8-10-21(11-9-20)36(31,32)26-14-5-6-15-26/h7-12,17,19H,5-6,13-16H2,1-4H3,(H,25,28)/t19-/m1/s1
InChIKeyIHHSWNVKQLRVGC-LJQANCHMSA-N
MW539.68 g/mol
LogP2.14
Rot. Bonds11

About (2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide

(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide (PubChem CID 125071297) has the molecular formula C24H33N3O7S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is (2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
PubChem CID125071297
Molecular FormulaC24H33N3O7S2
Molecular Weight539.68 g/mol
Exact Mass539.18
IUPAC Name(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
SMILESCOc1ccc(C)cc1N([C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O7S2/c1-18-7-12-23(33-3)22(17-18)27(35(4,29)30)19(2)24(28)25-13-16-34-20-8-10-21(11-9-20)36(31,32)26-14-5-6-15-26/h7-12,17,19H,5-6,13-16H2,1-4H3,(H,25,28)/t19-/m1/s1
InChIKeyIHHSWNVKQLRVGC-LJQANCHMSA-N
XLogP2.14
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 52.14
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-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240716
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133244713
(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 125071295
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 125086273
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133234708
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 125072329
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240721
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
CID 133234734
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133244711
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
CID 133234719
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]propanamide
CID 133234771
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072461

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The IUPAC name of (2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide (CID 125071297) is (2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide.
What is the SMILES notation for (2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The canonical SMILES for (2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide is COc1ccc(C)cc1N([C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The InChIKey is IHHSWNVKQLRVGC-LJQANCHMSA-N. The full InChI is InChI=1S/C24H33N3O7S2/c1-18-7-12-23(33-3)22(17-18)27(35(4,29)30)19(2)24(28)25-13-16-34-20-8-10-21(11-9-20)36(31,32)26-14-5-6-15-26/h7-12,17,19H,5-6,13-16H2,1-4H3,(H,25,28)/t19-/m1/s1.
What are the key properties of (2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide?
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide has a molecular weight of 539.68 g/mol, XLogP of 2.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide is sourced from PubChem (CID 125071297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).