(2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol

C17H21Cl2N2O4S2+ — CID 2089134

IUPAC(2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol
SMILESO=S(=O)(c1cccs1)N1CC[NH+](C[C@H](O)COc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H20Cl2N2O4S2/c18-13-3-4-15(19)16(10-13)25-12-14(22)11-20-5-7-21(8-6-20)27(23,24)17-2-1-9-26-17/h1-4,9-10,14,22H,5-8,11-12H2/p+1/t14-/m0/s1
InChIKeyOKIPRCKCBDVSAH-AWEZNQCLSA-O
MW452.41 g/mol
LogP1.38
Rot. Bonds7

About (2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol

(2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol (PubChem CID 2089134) has the molecular formula C17H21Cl2N2O4S2+ and a molecular weight of 452.41 g/mol. Its IUPAC name is (2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol
PubChem CID2089134
Molecular FormulaC17H21Cl2N2O4S2+
Molecular Weight452.41 g/mol
Exact Mass451.03
IUPAC Name(2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol
SMILESO=S(=O)(c1cccs1)N1CC[NH+](C[C@H](O)COc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H20Cl2N2O4S2/c18-13-3-4-15(19)16(10-13)25-12-14(22)11-20-5-7-21(8-6-20)27(23,24)17-2-1-9-26-17/h1-4,9-10,14,22H,5-8,11-12H2/p+1/t14-/m0/s1
InChIKeyOKIPRCKCBDVSAH-AWEZNQCLSA-O
XLogP1.38
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol (CID 2089134) is (2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol is O=S(=O)(c1cccs1)N1CC[NH+](C[C@H](O)COc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of (2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol?
The InChIKey is OKIPRCKCBDVSAH-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H20Cl2N2O4S2/c18-13-3-4-15(19)16(10-13)25-12-14(22)11-20-5-7-21(8-6-20)27(23,24)17-2-1-9-26-17/h1-4,9-10,14,22H,5-8,11-12H2/p+1/t14-/m0/s1.
What are the key properties of (2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol?
(2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol has a molecular weight of 452.41 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,5-dichlorophenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 2089134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).