2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol

C18H24N2O3S — CID 166235900

IUPAC2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol
SMILESCc1nc(C(C)C)ccc1CNc1ccc(S(=O)(=O)CCO)cc1
InChIInChI=1S/C18H24N2O3S/c1-13(2)18-9-4-15(14(3)20-18)12-19-16-5-7-17(8-6-16)24(22,23)11-10-21/h4-9,13,19,21H,10-12H2,1-3H3
InChIKeyKBXROCFPYNXKHL-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.89
Rot. Bonds7

About 2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol

2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol (PubChem CID 166235900) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol.

Molecular Properties

Compound Name2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol
PubChem CID166235900
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol
SMILESCc1nc(C(C)C)ccc1CNc1ccc(S(=O)(=O)CCO)cc1
InChIInChI=1S/C18H24N2O3S/c1-13(2)18-9-4-15(14(3)20-18)12-19-16-5-7-17(8-6-16)24(22,23)11-10-21/h4-9,13,19,21H,10-12H2,1-3H3
InChIKeyKBXROCFPYNXKHL-UHFFFAOYSA-N
XLogP2.89
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol?
The IUPAC name of 2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol (CID 166235900) is 2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol.
What is the SMILES notation for 2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol?
The canonical SMILES for 2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol is Cc1nc(C(C)C)ccc1CNc1ccc(S(=O)(=O)CCO)cc1.
What is the InChIKey of 2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol?
The InChIKey is KBXROCFPYNXKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-13(2)18-9-4-15(14(3)20-18)12-19-16-5-7-17(8-6-16)24(22,23)11-10-21/h4-9,13,19,21H,10-12H2,1-3H3.
What are the key properties of 2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol?
2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol has a molecular weight of 348.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methylamino]phenyl]sulfonylethanol is sourced from PubChem (CID 166235900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).