(2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol

C14H23NO3S — CID 97350854

IUPAC(2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
SMILESCC[C@@H](C)[C@](C)(O)CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO3S/c1-5-11(2)14(3,16)10-15-12-6-8-13(9-7-12)19(4,17)18/h6-9,11,15-16H,5,10H2,1-4H3/t11-,14-/m1/s1
InChIKeyYRUIXAGMRDAFRD-BXUZGUMPSA-N
MW285.41 g/mol
LogP2.30
Rot. Bonds6

About (2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol

(2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol (PubChem CID 97350854) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is (2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol.

Molecular Properties

Compound Name(2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
PubChem CID97350854
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name(2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
SMILESCC[C@@H](C)[C@](C)(O)CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO3S/c1-5-11(2)14(3,16)10-15-12-6-8-13(9-7-12)19(4,17)18/h6-9,11,15-16H,5,10H2,1-4H3/t11-,14-/m1/s1
InChIKeyYRUIXAGMRDAFRD-BXUZGUMPSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 66178421
2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine
CID 113283230
methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
CID 79629519
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
N-(2-methylpropyl)-2-(4-methylsulfonylanilino)acetamide
CID 28579456
N-(3-methylpentan-2-yl)-4-methylsulfonylaniline
CID 43201165
2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 115251246
(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148897
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline
CID 104828745
2,3-dimethyl-1-(1-methylsulfonylpropan-2-ylamino)pentan-2-ol
CID 115901030
2-methyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 65035671

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol?
The IUPAC name of (2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol (CID 97350854) is (2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol.
What is the SMILES notation for (2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol?
The canonical SMILES for (2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol is CC[C@@H](C)[C@](C)(O)CNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol?
The InChIKey is YRUIXAGMRDAFRD-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-5-11(2)14(3,16)10-15-12-6-8-13(9-7-12)19(4,17)18/h6-9,11,15-16H,5,10H2,1-4H3/t11-,14-/m1/s1.
What are the key properties of (2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol?
(2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol has a molecular weight of 285.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol is sourced from PubChem (CID 97350854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).