N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide

C16H25NO3S — CID 96539664

IUPACN-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide
SMILESCCS(=O)(=O)C[C@H](C)NC(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C16H25NO3S/c1-5-21(19,20)12-13(2)17-15(18)11-16(3,4)14-9-7-6-8-10-14/h6-10,13H,5,11-12H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeySSIBLMDIJYVTNI-ZDUSSCGKSA-N
MW311.45 g/mol
LogP2.29
Rot. Bonds7

About N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide

N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide (PubChem CID 96539664) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide
PubChem CID96539664
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide
SMILESCCS(=O)(=O)C[C@H](C)NC(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C16H25NO3S/c1-5-21(19,20)12-13(2)17-15(18)11-16(3,4)14-9-7-6-8-10-14/h6-10,13H,5,11-12H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeySSIBLMDIJYVTNI-ZDUSSCGKSA-N
XLogP2.29
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3-phenylbutanamide
CID 110306885
N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyl-3-phenylbutanamide
CID 139254557
2-(methylamino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide
CID 119755775
3-hydroxy-N-(4-methylpentan-2-yl)-3-phenylbutanamide
CID 110026094
N-(2-ethylsulfonylethyl)-4-methyl-4-phenylpentan-2-amine
CID 103921230
2-methyl-2-[(3-methyl-3-phenylbutanoyl)amino]propanoic acid
CID 119187916
2-amino-N-(1-methylsulfonylpropan-2-yl)-2-phenylpropanamide
CID 64642432
N-[3-(aminomethyl)pentan-3-yl]-3-methyl-3-phenylbutanamide
CID 119571116
3-[(3-methyl-3-phenylbutanoyl)amino]-2-phenylpropanoic acid
CID 119255037
N-(2-amino-1-cyclohexylethyl)-3-methyl-3-phenylbutanamide;hydrochloride
CID 119591290
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide
CID 43895699
(3S)-N-[(2S)-3,3-dimethylbutan-2-yl]-4,4,4-trifluoro-3-hydroxy-3-phenylbutanamide
CID 97339946

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide?
The IUPAC name of N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide (CID 96539664) is N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide.
What is the SMILES notation for N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide?
The canonical SMILES for N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide is CCS(=O)(=O)C[C@H](C)NC(=O)CC(C)(C)c1ccccc1.
What is the InChIKey of N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide?
The InChIKey is SSIBLMDIJYVTNI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-5-21(19,20)12-13(2)17-15(18)11-16(3,4)14-9-7-6-8-10-14/h6-10,13H,5,11-12H2,1-4H3,(H,17,18)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide?
N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide has a molecular weight of 311.45 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methyl-3-phenylbutanamide is sourced from PubChem (CID 96539664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).