(2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide

C20H32N2O4S2 — CID 125052023

IUPAC(2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N([C@H](CC)C(=O)NCCSC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H32N2O4S2/c1-4-19(20(23)21-14-15-27-18-8-6-7-9-18)22(28(3,24)25)16-10-12-17(13-11-16)26-5-2/h10-13,18-19H,4-9,14-15H2,1-3H3,(H,21,23)/t19-/m1/s1
InChIKeyBZHXJMDTFHKHFN-LJQANCHMSA-N
MW428.62 g/mol
LogP3.42
Rot. Bonds11

About (2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide

(2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125052023) has the molecular formula C20H32N2O4S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is (2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
PubChem CID125052023
Molecular FormulaC20H32N2O4S2
Molecular Weight428.62 g/mol
Exact Mass428.18
IUPAC Name(2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N([C@H](CC)C(=O)NCCSC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H32N2O4S2/c1-4-19(20(23)21-14-15-27-18-8-6-7-9-18)22(28(3,24)25)16-10-12-17(13-11-16)26-5-2/h10-13,18-19H,4-9,14-15H2,1-3H3,(H,21,23)/t19-/m1/s1
InChIKeyBZHXJMDTFHKHFN-LJQANCHMSA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 53.42
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

N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133239121
2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide
CID 133199188
(2R)-N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 126031838
N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133161452
N-(2-cyclopentylsulfanylethyl)-2-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 133160933
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 132670191
2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide
CID 133229529
(2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125071864
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 125044262
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125074587
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133252110
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229475

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide (CID 125052023) is (2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide is CCOc1ccc(N([C@H](CC)C(=O)NCCSC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is BZHXJMDTFHKHFN-LJQANCHMSA-N. The full InChI is InChI=1S/C20H32N2O4S2/c1-4-19(20(23)21-14-15-27-18-8-6-7-9-18)22(28(3,24)25)16-10-12-17(13-11-16)26-5-2/h10-13,18-19H,4-9,14-15H2,1-3H3,(H,21,23)/t19-/m1/s1.
What are the key properties of (2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
(2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 428.62 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-cyclopentylsulfanylethyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125052023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).