1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol

C21H30N2O4S2 — CID 18081693

IUPAC1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H30N2O4S2/c1-21(2,3)17-6-8-19(9-7-17)27-16-18(24)15-22-10-12-23(13-11-22)29(25,26)20-5-4-14-28-20/h4-9,14,18,24H,10-13,15-16H2,1-3H3
InChIKeyCXUHGNCLKXVMTL-UHFFFAOYSA-N
MW438.62 g/mol
LogP2.79
Rot. Bonds7

About 1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol

1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol (PubChem CID 18081693) has the molecular formula C21H30N2O4S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol
PubChem CID18081693
Molecular FormulaC21H30N2O4S2
Molecular Weight438.62 g/mol
Exact Mass438.16
IUPAC Name1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H30N2O4S2/c1-21(2,3)17-6-8-19(9-7-17)27-16-18(24)15-22-10-12-23(13-11-22)29(25,26)20-5-4-14-28-20/h4-9,14,18,24H,10-13,15-16H2,1-3H3
InChIKeyCXUHGNCLKXVMTL-UHFFFAOYSA-N
XLogP2.79
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol with MolForge

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Related Compounds

(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
1-[(4-chlorophenyl)methoxy]-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol
CID 18081696
N-(tert-butylcarbamoyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2655830
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenol
CID 29404375
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16807037
(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 121399577

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol (CID 18081693) is 1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol is CC(C)(C)c1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol?
The InChIKey is CXUHGNCLKXVMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S2/c1-21(2,3)17-6-8-19(9-7-17)27-16-18(24)15-22-10-12-23(13-11-22)29(25,26)20-5-4-14-28-20/h4-9,14,18,24H,10-13,15-16H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol?
1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol has a molecular weight of 438.62 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 18081693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).