1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol

C12H19NO3S — CID 13337386

IUPAC1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol
SMILESCC(C)NCC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S/c1-9(2)13-8-12(14)10-4-6-11(7-5-10)17(3,15)16/h4-7,9,12-14H,8H2,1-3H3
InChIKeyPZSGGWSYTDQBGD-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.12
Rot. Bonds5

About 1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol

1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol (PubChem CID 13337386) has the molecular formula C12H19NO3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol
PubChem CID13337386
Molecular FormulaC12H19NO3S
Molecular Weight257.36 g/mol
Exact Mass257.11
IUPAC Name1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol
SMILESCC(C)NCC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S/c1-9(2)13-8-12(14)10-4-6-11(7-5-10)17(3,15)16/h4-7,9,12-14H,8H2,1-3H3
InChIKeyPZSGGWSYTDQBGD-UHFFFAOYSA-N
XLogP1.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol?
The IUPAC name of 1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol (CID 13337386) is 1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol is CC(C)NCC(O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol?
The InChIKey is PZSGGWSYTDQBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9(2)13-8-12(14)10-4-6-11(7-5-10)17(3,15)16/h4-7,9,12-14H,8H2,1-3H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol?
1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol has a molecular weight of 257.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)ethanol is sourced from PubChem (CID 13337386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).