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

C21H29N3O3S — CID 44564879

IUPAC2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)O)cc1
InChIInChI=1S/C21H29N3O3S/c1-17-16-23(13-10-18-8-11-22-12-9-18)14-15-24(17)28(26,27)20-6-4-19(5-7-20)21(2,3)25/h4-9,11-12,17,25H,10,13-16H2,1-3H3/t17-/m1/s1
InChIKeyBDUQWKOASBBIJT-QGZVFWFLSA-N
MW403.55 g/mol
LogP2.25
Rot. Bonds6

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

2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol (PubChem CID 44564879) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol
PubChem CID44564879
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)O)cc1
InChIInChI=1S/C21H29N3O3S/c1-17-16-23(13-10-18-8-11-22-12-9-18)14-15-24(17)28(26,27)20-6-4-19(5-7-20)21(2,3)25/h4-9,11-12,17,25H,10,13-16H2,1-3H3/t17-/m1/s1
InChIKeyBDUQWKOASBBIJT-QGZVFWFLSA-N
XLogP2.25
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The IUPAC name of 2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol (CID 44564879) is 2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The canonical SMILES for 2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol is C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)O)cc1.
What is the InChIKey of 2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The InChIKey is BDUQWKOASBBIJT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-17-16-23(13-10-18-8-11-22-12-9-18)14-15-24(17)28(26,27)20-6-4-19(5-7-20)21(2,3)25/h4-9,11-12,17,25H,10,13-16H2,1-3H3/t17-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol?
2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol has a molecular weight of 403.55 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 44564879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).