1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol

C20H27N3O3S — CID 44564975

IUPAC1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol
SMILESCC(O)c1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)C[C@H]2C)cc1
InChIInChI=1S/C20H27N3O3S/c1-16-15-22(12-9-18-7-10-21-11-8-18)13-14-23(16)27(25,26)20-5-3-19(4-6-20)17(2)24/h3-8,10-11,16-17,24H,9,12-15H2,1-2H3/t16-,17?/m1/s1
InChIKeyABCLLSIJJSYZCJ-TZHYSIJRSA-N
MW389.52 g/mol
LogP2.07
Rot. Bonds6

About 1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol

1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol (PubChem CID 44564975) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol.

Molecular Properties

Compound Name1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol
PubChem CID44564975
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol
SMILESCC(O)c1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)C[C@H]2C)cc1
InChIInChI=1S/C20H27N3O3S/c1-16-15-22(12-9-18-7-10-21-11-8-18)13-14-23(16)27(25,26)20-5-3-19(4-6-20)17(2)24/h3-8,10-11,16-17,24H,9,12-15H2,1-2H3/t16-,17?/m1/s1
InChIKeyABCLLSIJJSYZCJ-TZHYSIJRSA-N
XLogP2.07
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol?
The IUPAC name of 1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol (CID 44564975) is 1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol.
What is the SMILES notation for 1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol?
The canonical SMILES for 1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol is CC(O)c1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)C[C@H]2C)cc1.
What is the InChIKey of 1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol?
The InChIKey is ABCLLSIJJSYZCJ-TZHYSIJRSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-16-15-22(12-9-18-7-10-21-11-8-18)13-14-23(16)27(25,26)20-5-3-19(4-6-20)17(2)24/h3-8,10-11,16-17,24H,9,12-15H2,1-2H3/t16-,17?/m1/s1.
What are the key properties of 1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol?
1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol has a molecular weight of 389.52 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]ethanol is sourced from PubChem (CID 44564975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).