(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol

C23H30N2O6S — CID 31062269

IUPAC(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COCc3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C23H30N2O6S/c1-17-3-6-23(18(2)11-17)32(27,28)25-9-7-24(8-10-25)13-20(26)15-29-14-19-4-5-21-22(12-19)31-16-30-21/h3-6,11-12,20,26H,7-10,13-16H2,1-2H3/t20-/m1/s1
InChIKeyBUDKCEWVJPSSGY-HXUWFJFHSA-N
MW462.57 g/mol
LogP1.92
Rot. Bonds8

About (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol

(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 31062269) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID31062269
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COCc3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C23H30N2O6S/c1-17-3-6-23(18(2)11-17)32(27,28)25-9-7-24(8-10-25)13-20(26)15-29-14-19-4-5-21-22(12-19)31-16-30-21/h3-6,11-12,20,26H,7-10,13-16H2,1-2H3/t20-/m1/s1
InChIKeyBUDKCEWVJPSSGY-HXUWFJFHSA-N
XLogP1.92
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2920080
1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46557327
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 6602968
(2R)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 991624
1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 113079658
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046958
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 1351857
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 1039041
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 7951830
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 16553375
3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione
CID 42896084
(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51642295

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol (CID 31062269) is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol is Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COCc3ccc4c(c3)OCO4)CC2)c(C)c1.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is BUDKCEWVJPSSGY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-17-3-6-23(18(2)11-17)32(27,28)25-9-7-24(8-10-25)13-20(26)15-29-14-19-4-5-21-22(12-19)31-16-30-21/h3-6,11-12,20,26H,7-10,13-16H2,1-2H3/t20-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 462.57 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 31062269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).