(2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol

C22H28N2O6S — CID 51969151

IUPAC(2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(C[C@H](O)COc2ccccc2)CC1
InChIInChI=1S/C22H28N2O6S/c25-18(17-30-19-5-2-1-3-6-19)16-23-9-11-24(12-10-23)31(26,27)20-7-8-21-22(15-20)29-14-4-13-28-21/h1-3,5-8,15,18,25H,4,9-14,16-17H2/t18-/m0/s1
InChIKeyFDZHVDDZXSXXFT-SFHVURJKSA-N
MW448.54 g/mol
LogP1.59
Rot. Bonds7

About (2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol

(2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol (PubChem CID 51969151) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol
PubChem CID51969151
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name(2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(C[C@H](O)COc2ccccc2)CC1
InChIInChI=1S/C22H28N2O6S/c25-18(17-30-19-5-2-1-3-6-19)16-23-9-11-24(12-10-23)31(26,27)20-7-8-21-22(15-20)29-14-4-13-28-21/h1-3,5-8,15,18,25H,4,9-14,16-17H2/t18-/m0/s1
InChIKeyFDZHVDDZXSXXFT-SFHVURJKSA-N
XLogP1.59
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 16553375
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 4829654
(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 30729738
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 1094983
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-phenoxyphenoxy)propan-2-ol
CID 2962063
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 41202197
1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 44786575
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 119135082
phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
CID 9116146

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol (CID 51969151) is (2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(C[C@H](O)COc2ccccc2)CC1.
What is the InChIKey of (2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol?
The InChIKey is FDZHVDDZXSXXFT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O6S/c25-18(17-30-19-5-2-1-3-6-19)16-23-9-11-24(12-10-23)31(26,27)20-7-8-21-22(15-20)29-14-4-13-28-21/h1-3,5-8,15,18,25H,4,9-14,16-17H2/t18-/m0/s1.
What are the key properties of (2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol?
(2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol has a molecular weight of 448.54 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 51969151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).