1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol

C19H26N2O4S2 — CID 18086481

IUPAC1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C19H26N2O4S2/c1-15-5-6-16(2)18(12-15)25-14-17(22)13-20-7-9-21(10-8-20)27(23,24)19-4-3-11-26-19/h3-6,11-12,17,22H,7-10,13-14H2,1-2H3
InChIKeyRPTHOURLILCXNV-UHFFFAOYSA-N
MW410.56 g/mol
LogP2.11
Rot. Bonds7

About 1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol

1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol (PubChem CID 18086481) has the molecular formula C19H26N2O4S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol
PubChem CID18086481
Molecular FormulaC19H26N2O4S2
Molecular Weight410.56 g/mol
Exact Mass410.13
IUPAC Name1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C19H26N2O4S2/c1-15-5-6-16(2)18(12-15)25-14-17(22)13-20-7-9-21(10-8-20)27(23,24)19-4-3-11-26-19/h3-6,11-12,17,22H,7-10,13-14H2,1-2H3
InChIKeyRPTHOURLILCXNV-UHFFFAOYSA-N
XLogP2.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol (CID 18086481) is 1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol is Cc1ccc(C)c(OCC(O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol?
The InChIKey is RPTHOURLILCXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S2/c1-15-5-6-16(2)18(12-15)25-14-17(22)13-20-7-9-21(10-8-20)27(23,24)19-4-3-11-26-19/h3-6,11-12,17,22H,7-10,13-14H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol?
1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol has a molecular weight of 410.56 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 18086481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).