1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol

C23H30N2O6S — CID 16553375

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C23H30N2O6S/c1-17-3-4-18(2)22(13-17)31-16-19(26)15-24-7-9-25(10-8-24)32(27,28)20-5-6-21-23(14-20)30-12-11-29-21/h3-6,13-14,19,26H,7-12,15-16H2,1-2H3
InChIKeyZACDPDUVYIQUDE-UHFFFAOYSA-N
MW462.57 g/mol
LogP1.82
Rot. Bonds7

About 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol (PubChem CID 16553375) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol
PubChem CID16553375
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C23H30N2O6S/c1-17-3-4-18(2)22(13-17)31-16-19(26)15-24-7-9-25(10-8-24)32(27,28)20-5-6-21-23(14-20)30-12-11-29-21/h3-6,13-14,19,26H,7-12,15-16H2,1-2H3
InChIKeyZACDPDUVYIQUDE-UHFFFAOYSA-N
XLogP1.82
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
(2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol
CID 51969151
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 16553382
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901
2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid
CID 90794178
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 31062269
2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46634139
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 2427595
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8747981

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol (CID 16553375) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol is Cc1ccc(C)c(OCC(O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol?
The InChIKey is ZACDPDUVYIQUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-17-3-4-18(2)22(13-17)31-16-19(26)15-24-7-9-25(10-8-24)32(27,28)20-5-6-21-23(14-20)30-12-11-29-21/h3-6,13-14,19,26H,7-12,15-16H2,1-2H3.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol?
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol has a molecular weight of 462.57 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 16553375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).