(3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

C12H17NO5S2 — CID 135090321

IUPAC(3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(=O)O)C2)s1
InChIInChI=1S/C12H17NO5S2/c1-2-8-3-4-11(19-8)20(17,18)13-6-5-10(14)9(7-13)12(15)16/h3-4,9-10,14H,2,5-7H2,1H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyQAXQPWZPDXNYSR-VHSXEESVSA-N
MW319.40 g/mol
LogP0.77
Rot. Bonds4

About (3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

(3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 135090321) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
PubChem CID135090321
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name(3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(=O)O)C2)s1
InChIInChI=1S/C12H17NO5S2/c1-2-8-3-4-11(19-8)20(17,18)13-6-5-10(14)9(7-13)12(15)16/h3-4,9-10,14H,2,5-7H2,1H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyQAXQPWZPDXNYSR-VHSXEESVSA-N
XLogP0.77
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135091674
1-(5-ethylthiophen-2-yl)sulfonyl-4-methylpiperidine
CID 110755253
4-chloro-1-(5-ethylthiophen-2-yl)sulfonyl-3-methylpiperidine
CID 114683624
3-(chloromethyl)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidine
CID 63400980
4-bromo-1-(5-ethylthiophen-2-yl)sulfonylpiperidine
CID 80673139
3-(5-ethylthiophen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989567
(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575
1-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-4-methylpiperidin-3-ol
CID 102959677
(2S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151107
N-cyclopropyl-1-(5-ethylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 113002574
N-(2-aminoethyl)-1-(5-ethylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 119971441
2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid
CID 55030810

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid (CID 135090321) is (3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid is CCc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(=O)O)C2)s1.
What is the InChIKey of (3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is QAXQPWZPDXNYSR-VHSXEESVSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-2-8-3-4-11(19-8)20(17,18)13-6-5-10(14)9(7-13)12(15)16/h3-4,9-10,14H,2,5-7H2,1H3,(H,15,16)/t9-,10+/m0/s1.
What are the key properties of (3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
(3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 135090321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).