(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol

C11H17ClN2O3S — CID 155401434

IUPAC(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1cc(CS(C)(=O)=O)cc(Cl)n1
InChIInChI=1S/C11H17ClN2O3S/c1-3-9(6-15)13-11-5-8(4-10(12)14-11)7-18(2,16)17/h4-5,9,15H,3,6-7H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyXLERPQOEUYEUHY-VIFPVBQESA-N
MW292.79 g/mol
LogP1.46
Rot. Bonds6

About (2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol

(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol (PubChem CID 155401434) has the molecular formula C11H17ClN2O3S and a molecular weight of 292.79 g/mol. Its IUPAC name is (2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol
PubChem CID155401434
Molecular FormulaC11H17ClN2O3S
Molecular Weight292.79 g/mol
Exact Mass292.06
IUPAC Name(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1cc(CS(C)(=O)=O)cc(Cl)n1
InChIInChI=1S/C11H17ClN2O3S/c1-3-9(6-15)13-11-5-8(4-10(12)14-11)7-18(2,16)17/h4-5,9,15H,3,6-7H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyXLERPQOEUYEUHY-VIFPVBQESA-N
XLogP1.46
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol (CID 155401434) is (2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol is CC[C@@H](CO)Nc1cc(CS(C)(=O)=O)cc(Cl)n1.
What is the InChIKey of (2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol?
The InChIKey is XLERPQOEUYEUHY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17ClN2O3S/c1-3-9(6-15)13-11-5-8(4-10(12)14-11)7-18(2,16)17/h4-5,9,15H,3,6-7H2,1-2H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol?
(2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol has a molecular weight of 292.79 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-chloro-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butan-1-ol is sourced from PubChem (CID 155401434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).