(2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol

C20H25ClN2O4S — CID 124670195

IUPAC(2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol
SMILESO=S(=O)(Cc1ccccc1)N1CCN(C[C@@H](O)COc2ccccc2Cl)CC1
InChIInChI=1S/C20H25ClN2O4S/c21-19-8-4-5-9-20(19)27-15-18(24)14-22-10-12-23(13-11-22)28(25,26)16-17-6-2-1-3-7-17/h1-9,18,24H,10-16H2/t18-/m1/s1
InChIKeyVYFQFPDOZSTTQD-GOSISDBHSA-N
MW424.95 g/mol
LogP2.23
Rot. Bonds8

About (2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol

(2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol (PubChem CID 124670195) has the molecular formula C20H25ClN2O4S and a molecular weight of 424.95 g/mol. Its IUPAC name is (2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol
PubChem CID124670195
Molecular FormulaC20H25ClN2O4S
Molecular Weight424.95 g/mol
Exact Mass424.12
IUPAC Name(2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol
SMILESO=S(=O)(Cc1ccccc1)N1CCN(C[C@@H](O)COc2ccccc2Cl)CC1
InChIInChI=1S/C20H25ClN2O4S/c21-19-8-4-5-9-20(19)27-15-18(24)14-22-10-12-23(13-11-22)28(25,26)16-17-6-2-1-3-7-17/h1-9,18,24H,10-16H2/t18-/m1/s1
InChIKeyVYFQFPDOZSTTQD-GOSISDBHSA-N
XLogP2.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396
1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
CID 112799354
[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 3144428
(2S)-1-(2-chlorophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 34207051
[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
CID 112845209
1-(2-chlorophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 18823227
2-[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 112771667
1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4599450
1-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 73355762
1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride
CID 2966841
1-benzylsulfonyl-4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine
CID 9443316

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol (CID 124670195) is (2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol is O=S(=O)(Cc1ccccc1)N1CCN(C[C@@H](O)COc2ccccc2Cl)CC1.
What is the InChIKey of (2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol?
The InChIKey is VYFQFPDOZSTTQD-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25ClN2O4S/c21-19-8-4-5-9-20(19)27-15-18(24)14-22-10-12-23(13-11-22)28(25,26)16-17-6-2-1-3-7-17/h1-9,18,24H,10-16H2/t18-/m1/s1.
What are the key properties of (2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol?
(2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol has a molecular weight of 424.95 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 124670195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).