(2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol

C17H22N2O4S2 — CID 70659611

IUPAC(2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol
SMILESC[C@@](O)(CO)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C17H22N2O4S2/c1-17(21,13-20)14-4-6-15(7-5-14)18-8-10-19(11-9-18)25(22,23)16-3-2-12-24-16/h2-7,12,20-21H,8-11,13H2,1H3/t17-/m1/s1
InChIKeyWCJYQXLIVJMCCZ-QGZVFWFLSA-N
MW382.51 g/mol
LogP1.46
Rot. Bonds5

About (2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol

(2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol (PubChem CID 70659611) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol
PubChem CID70659611
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC Name(2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol
SMILESC[C@@](O)(CO)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C17H22N2O4S2/c1-17(21,13-20)14-4-6-15(7-5-14)18-8-10-19(11-9-18)25(22,23)16-3-2-12-24-16/h2-7,12,20-21H,8-11,13H2,1H3/t17-/m1/s1
InChIKeyWCJYQXLIVJMCCZ-QGZVFWFLSA-N
XLogP1.46
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)aniline
CID 9161620
N,N-dimethyl-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)aniline
CID 113078798
2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659308
1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932932
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 24680238
1-(2-ethylphenyl)-4-thiophen-2-ylsulfonylpiperazine
CID 113075857
2-[4-[(2R)-2-(cyclohexylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659462
(2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582320
(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582389
1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine
CID 113079667
2-[4-[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 77148383
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-[(2-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66586137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol?
The IUPAC name of (2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol (CID 70659611) is (2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol.
What is the SMILES notation for (2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol?
The canonical SMILES for (2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol is C[C@@](O)(CO)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol?
The InChIKey is WCJYQXLIVJMCCZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c1-17(21,13-20)14-4-6-15(7-5-14)18-8-10-19(11-9-18)25(22,23)16-3-2-12-24-16/h2-7,12,20-21H,8-11,13H2,1H3/t17-/m1/s1.
What are the key properties of (2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol?
(2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol has a molecular weight of 382.51 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol is sourced from PubChem (CID 70659611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).