(2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol

C13H21NO3S — CID 79246558

IUPAC(2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol
SMILESCCS(=O)(=O)c1ccc(N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C13H21NO3S/c1-4-18(16,17)12-7-5-11(6-8-12)14-13(9-15)10(2)3/h5-8,10,13-15H,4,9H2,1-3H3/t13-/m1/s1
InChIKeyWJRVMYDNWFFFEL-CYBMUJFWSA-N
MW271.38 g/mol
LogP1.91
Rot. Bonds6

About (2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol

(2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol (PubChem CID 79246558) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is (2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol
PubChem CID79246558
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol
SMILESCCS(=O)(=O)c1ccc(N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C13H21NO3S/c1-4-18(16,17)12-7-5-11(6-8-12)14-13(9-15)10(2)3/h5-8,10,13-15H,4,9H2,1-3H3/t13-/m1/s1
InChIKeyWJRVMYDNWFFFEL-CYBMUJFWSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylsulfonylanilino)propan-1-ol
CID 43500287
3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 79247376
(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
CID 94161069
N-(3-ethylpentan-2-yl)-4-ethylsulfonylaniline
CID 63838875
4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630538
4-[1-(4-ethylsulfonylanilino)ethyl]phenol
CID 43689686
4-ethylsulfonyl-N-(1-methoxypropan-2-yl)aniline
CID 43453355
methyl 3-(4-ethylsulfonylanilino)butanoate
CID 114283860
N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline
CID 64596945
4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline
CID 43689688
4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline
CID 113486521
3-(4-ethylsulfonylanilino)-4-methoxybutan-1-ol
CID 106157556

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol (CID 79246558) is (2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol is CCS(=O)(=O)c1ccc(N[C@H](CO)C(C)C)cc1.
What is the InChIKey of (2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol?
The InChIKey is WJRVMYDNWFFFEL-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-18(16,17)12-7-5-11(6-8-12)14-13(9-15)10(2)3/h5-8,10,13-15H,4,9H2,1-3H3/t13-/m1/s1.
What are the key properties of (2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol?
(2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol has a molecular weight of 271.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol is sourced from PubChem (CID 79246558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).