1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium

C16H20FN2O2S3+ — CID 8553395

IUPAC1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium
SMILESO=S(=O)(c1cccs1)N1CC[NH+](CCSc2ccccc2F)CC1
InChIInChI=1S/C16H19FN2O2S3/c17-14-4-1-2-5-15(14)22-13-11-18-7-9-19(10-8-18)24(20,21)16-6-3-12-23-16/h1-6,12H,7-11,13H2/p+1
InChIKeyMSFAWTAWGHSLBB-UHFFFAOYSA-O
MW387.55 g/mol
LogP1.57
Rot. Bonds6

About 1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium

1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium (PubChem CID 8553395) has the molecular formula C16H20FN2O2S3+ and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium
PubChem CID8553395
Molecular FormulaC16H20FN2O2S3+
Molecular Weight387.55 g/mol
Exact Mass387.07
IUPAC Name1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium
SMILESO=S(=O)(c1cccs1)N1CC[NH+](CCSc2ccccc2F)CC1
InChIInChI=1S/C16H19FN2O2S3/c17-14-4-1-2-5-15(14)22-13-11-18-7-9-19(10-8-18)24(20,21)16-6-3-12-23-16/h1-6,12H,7-11,13H2/p+1
InChIKeyMSFAWTAWGHSLBB-UHFFFAOYSA-O
XLogP1.57
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium
CID 7029027
1-(2-fluorophenyl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 51169067
N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655781
1-[2-(4-fluorophenyl)sulfanylethyl]-4-(2-fluorophenyl)sulfonylpiperazin-1-ium
CID 8553947
N-[2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8686905
1-[2-(2-fluorophenyl)ethyl]-4-thiophen-2-ylsulfonylpiperazine
CID 110601997
(2R)-1-morpholin-4-ium-4-yl-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol
CID 9449991
1-thiophen-2-ylsulfonylpiperidine
CID 765823
4-thiophen-2-ylsulfonylthiomorpholine
CID 128941068
(2R)-1-(2,3-dihydroindol-1-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
CID 8512419
1-[(1S)-1-(4-fluorophenyl)ethyl]-4-thiophen-2-ylsulfonylpiperazine
CID 8686758
(2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492913

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium (CID 8553395) is 1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium is O=S(=O)(c1cccs1)N1CC[NH+](CCSc2ccccc2F)CC1.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium?
The InChIKey is MSFAWTAWGHSLBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19FN2O2S3/c17-14-4-1-2-5-15(14)22-13-11-18-7-9-19(10-8-18)24(20,21)16-6-3-12-23-16/h1-6,12H,7-11,13H2/p+1.
What are the key properties of 1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium?
1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium has a molecular weight of 387.55 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium is sourced from PubChem (CID 8553395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).