(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol

C22H28N2O4S — CID 1094983

IUPAC(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
SMILESO=S(=O)(c1ccccc1)N1CCN(C[C@@H](O)COc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H28N2O4S/c25-20(17-28-21-10-9-18-5-4-6-19(18)15-21)16-23-11-13-24(14-12-23)29(26,27)22-7-2-1-3-8-22/h1-3,7-10,15,20,25H,4-6,11-14,16-17H2/t20-/m1/s1
InChIKeyPYLKDKVZEBKODU-HXUWFJFHSA-N
MW416.54 g/mol
LogP1.92
Rot. Bonds7

About (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol (PubChem CID 1094983) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
PubChem CID1094983
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
SMILESO=S(=O)(c1ccccc1)N1CCN(C[C@@H](O)COc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H28N2O4S/c25-20(17-28-21-10-9-18-5-4-6-19(18)15-21)16-23-11-13-24(14-12-23)29(26,27)22-7-2-1-3-8-22/h1-3,7-10,15,20,25H,4-6,11-14,16-17H2/t20-/m1/s1
InChIKeyPYLKDKVZEBKODU-HXUWFJFHSA-N
XLogP1.92
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[4-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629003
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol;dihydrochloride
CID 2919190
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propan-2-ol
CID 7353270
1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 44786575
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-(4-benzylpiperidin-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol;hydrochloride
CID 16806975
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
1-(2,3-dihydro-1H-inden-5-yloxy)-3-piperazin-1-ylpropan-2-ol
CID 65449645
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
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1324667
(2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol
CID 51969151

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol (CID 1094983) is (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol is O=S(=O)(c1ccccc1)N1CCN(C[C@@H](O)COc2ccc3c(c2)CCC3)CC1.
What is the InChIKey of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol?
The InChIKey is PYLKDKVZEBKODU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N2O4S/c25-20(17-28-21-10-9-18-5-4-6-19(18)15-21)16-23-11-13-24(14-12-23)29(26,27)22-7-2-1-3-8-22/h1-3,7-10,15,20,25H,4-6,11-14,16-17H2/t20-/m1/s1.
What are the key properties of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol?
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol has a molecular weight of 416.54 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol is sourced from PubChem (CID 1094983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).