[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate

C21H26N2O5S2 — CID 2409511

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C21H26N2O5S2/c1-15-8-7-9-16(2)20(15)22-19(24)14-28-21(25)18(12-13-29-3)23-30(26,27)17-10-5-4-6-11-17/h4-11,18,23H,12-14H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeyKNIVXYPHUDGPQC-SFHVURJKSA-N
MW450.58 g/mol
LogP2.89
Rot. Bonds10

About [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate

[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate (PubChem CID 2409511) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
PubChem CID2409511
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C21H26N2O5S2/c1-15-8-7-9-16(2)20(15)22-19(24)14-28-21(25)18(12-13-29-3)23-30(26,27)17-10-5-4-6-11-17/h4-11,18,23H,12-14H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeyKNIVXYPHUDGPQC-SFHVURJKSA-N
XLogP2.89
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982765
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55324115
[2-(dimethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982744
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606354
(2R)-2-(benzenesulfonamido)-N-(2-ethyl-6-methylphenyl)-4-methylsulfanylbutanamide
CID 8761233
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55324138
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4685879
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609014
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55323986
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 41101684

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate (CID 2409511) is [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate is CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The InChIKey is KNIVXYPHUDGPQC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-15-8-7-9-16(2)20(15)22-19(24)14-28-21(25)18(12-13-29-3)23-30(26,27)17-10-5-4-6-11-17/h4-11,18,23H,12-14H2,1-3H3,(H,22,24)/t18-/m0/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate has a molecular weight of 450.58 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate is sourced from PubChem (CID 2409511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).