(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol

C22H29ClN2O5S — CID 26498058

IUPAC(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COCCOc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H29ClN2O5S/c1-18-2-8-22(9-3-18)31(27,28)25-12-10-24(11-13-25)16-20(26)17-29-14-15-30-21-6-4-19(23)5-7-21/h2-9,20,26H,10-17H2,1H3/t20-/m0/s1
InChIKeyIHHNZOCIAMESQP-FQEVSTJZSA-N
MW469.00 g/mol
LogP2.41
Rot. Bonds10

About (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol

(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 26498058) has the molecular formula C22H29ClN2O5S and a molecular weight of 469.00 g/mol. Its IUPAC name is (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID26498058
Molecular FormulaC22H29ClN2O5S
Molecular Weight469.00 g/mol
Exact Mass468.15
IUPAC Name(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COCCOc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H29ClN2O5S/c1-18-2-8-22(9-3-18)31(27,28)25-12-10-24(11-13-25)16-20(26)17-29-14-15-30-21-6-4-19(23)5-7-21/h2-9,20,26H,10-17H2,1H3/t20-/m0/s1
InChIKeyIHHNZOCIAMESQP-FQEVSTJZSA-N
XLogP2.41
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
1-[2-(4-chlorophenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4670670
1-[2-(4-chlorophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol
CID 3709634
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 2427595
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111105694
1-(furan-2-ylmethoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 47005306
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 4882768
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-phenoxyphenoxy)propan-2-ol
CID 2962063
(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 28868788
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 46515456
1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 4831008

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol (CID 26498058) is (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol is Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COCCOc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is IHHNZOCIAMESQP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29ClN2O5S/c1-18-2-8-22(9-3-18)31(27,28)25-12-10-24(11-13-25)16-20(26)17-29-14-15-30-21-6-4-19(23)5-7-21/h2-9,20,26H,10-17H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 469.00 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 26498058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).