(1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol

C16H23N3O3S — CID 95340057

IUPAC(1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol
SMILESC[C@H](NC[C@H](O)c1ccc(S(C)(=O)=O)cc1)[C@H](C)n1cccn1
InChIInChI=1S/C16H23N3O3S/c1-12(13(2)19-10-4-9-18-19)17-11-16(20)14-5-7-15(8-6-14)23(3,21)22/h4-10,12-13,16-17,20H,11H2,1-3H3/t12-,13-,16-/m0/s1
InChIKeyVNQBYFLCJMLRND-XEZPLFJOSA-N
MW337.45 g/mol
LogP1.56
Rot. Bonds7

About (1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol

(1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol (PubChem CID 95340057) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol.

Molecular Properties

Compound Name(1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol
PubChem CID95340057
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol
SMILESC[C@H](NC[C@H](O)c1ccc(S(C)(=O)=O)cc1)[C@H](C)n1cccn1
InChIInChI=1S/C16H23N3O3S/c1-12(13(2)19-10-4-9-18-19)17-11-16(20)14-5-7-15(8-6-14)23(3,21)22/h4-10,12-13,16-17,20H,11H2,1-3H3/t12-,13-,16-/m0/s1
InChIKeyVNQBYFLCJMLRND-XEZPLFJOSA-N
XLogP1.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol?
The IUPAC name of (1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol (CID 95340057) is (1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol.
What is the SMILES notation for (1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol?
The canonical SMILES for (1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol is C[C@H](NC[C@H](O)c1ccc(S(C)(=O)=O)cc1)[C@H](C)n1cccn1.
What is the InChIKey of (1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol?
The InChIKey is VNQBYFLCJMLRND-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-12(13(2)19-10-4-9-18-19)17-11-16(20)14-5-7-15(8-6-14)23(3,21)22/h4-10,12-13,16-17,20H,11H2,1-3H3/t12-,13-,16-/m0/s1.
What are the key properties of (1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol?
(1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol has a molecular weight of 337.45 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-methylsulfonylphenyl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanol is sourced from PubChem (CID 95340057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).