(2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid

C11H12F3NO4S2 — CID 166266325

IUPAC(2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(F)(F)F)CCCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C11H12F3NO4S2/c12-11(13,14)8-2-1-4-15(9(8)10(16)17)21(18,19)7-3-5-20-6-7/h3,5-6,8-9H,1-2,4H2,(H,16,17)/t8-,9+/m1/s1
InChIKeyPMOIRVNVIKNJQW-BDAKNGLRSA-N
MW343.35 g/mol
LogP2.16
Rot. Bonds3

About (2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid

(2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid (PubChem CID 166266325) has the molecular formula C11H12F3NO4S2 and a molecular weight of 343.35 g/mol. Its IUPAC name is (2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid
PubChem CID166266325
Molecular FormulaC11H12F3NO4S2
Molecular Weight343.35 g/mol
Exact Mass343.02
IUPAC Name(2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(F)(F)F)CCCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C11H12F3NO4S2/c12-11(13,14)8-2-1-4-15(9(8)10(16)17)21(18,19)7-3-5-20-6-7/h3,5-6,8-9H,1-2,4H2,(H,16,17)/t8-,9+/m1/s1
InChIKeyPMOIRVNVIKNJQW-BDAKNGLRSA-N
XLogP2.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-thiophen-3-ylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 146124471
(2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 90247826
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070090
(2S)-1-[4-(acetamidomethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 119126258
(2S)-1-(4-methylphenyl)sulfonyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
CID 55940980
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
(2S)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058607
2-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylcyclopentane-1-carboxylic acid
CID 103342623
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2960770
(2S)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 1457949

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid (CID 166266325) is (2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(F)(F)F)CCCN1S(=O)(=O)c1ccsc1.
What is the InChIKey of (2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid?
The InChIKey is PMOIRVNVIKNJQW-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H12F3NO4S2/c12-11(13,14)8-2-1-4-15(9(8)10(16)17)21(18,19)7-3-5-20-6-7/h3,5-6,8-9H,1-2,4H2,(H,16,17)/t8-,9+/m1/s1.
What are the key properties of (2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid?
(2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-thiophen-3-ylsulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 166266325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).