N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide

C21H27NO4S — CID 96564834

IUPACN-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide
SMILESCC[C@@H](CCS(=O)(=O)c1ccccc1)NC(=O)COc1c(C)cccc1C
InChIInChI=1S/C21H27NO4S/c1-4-18(13-14-27(24,25)19-11-6-5-7-12-19)22-20(23)15-26-21-16(2)9-8-10-17(21)3/h5-12,18H,4,13-15H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyWQXRXQJTVZUHNN-SFHVURJKSA-N
MW389.52 g/mol
LogP3.44
Rot. Bonds9

About N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide

N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide (PubChem CID 96564834) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide
PubChem CID96564834
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC NameN-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide
SMILESCC[C@@H](CCS(=O)(=O)c1ccccc1)NC(=O)COc1c(C)cccc1C
InChIInChI=1S/C21H27NO4S/c1-4-18(13-14-27(24,25)19-11-6-5-7-12-19)22-20(23)15-26-21-16(2)9-8-10-17(21)3/h5-12,18H,4,13-15H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyWQXRXQJTVZUHNN-SFHVURJKSA-N
XLogP3.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-1-(benzenesulfonyl)pentan-3-yl]-4-methylbenzamide
CID 96571573
N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-4-chlorobenzamide
CID 96564832
2-(2,6-dimethylphenoxy)-N-(2-ethylbutyl)acetamide
CID 115612647
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 47112988
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 4503699
2-(2,6-dimethylphenoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 79247450
2-(2,6-dimethylphenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 103941067
N-(2-amino-2-phenylethyl)-2-(2,6-dimethylphenoxy)acetamide
CID 119529545
(2S)-2-amino-3-phenyl-N-[(3S)-1-(3-phenylphenyl)sulfonylpentan-3-yl]propanamide
CID 70100440
N-[(1R)-3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 7999402
2-(2,6-dimethylphenoxy)-N'-methylacetohydrazide
CID 116820679
methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 40938621

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide?
The IUPAC name of N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide (CID 96564834) is N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide?
The canonical SMILES for N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide is CC[C@@H](CCS(=O)(=O)c1ccccc1)NC(=O)COc1c(C)cccc1C.
What is the InChIKey of N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide?
The InChIKey is WQXRXQJTVZUHNN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-4-18(13-14-27(24,25)19-11-6-5-7-12-19)22-20(23)15-26-21-16(2)9-8-10-17(21)3/h5-12,18H,4,13-15H2,1-3H3,(H,22,23)/t18-/m0/s1.
What are the key properties of N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide?
N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide has a molecular weight of 389.52 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(benzenesulfonyl)pentan-3-yl]-2-(2,6-dimethylphenoxy)acetamide is sourced from PubChem (CID 96564834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).