(2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid

C16H19NO5S2 — CID 100699660

IUPAC(2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid
SMILESCc1sc2ccccc2c1S(=O)(=O)N1CCC[C@H]([C@H](O)C(=O)O)C1
InChIInChI=1S/C16H19NO5S2/c1-10-15(12-6-2-3-7-13(12)23-10)24(21,22)17-8-4-5-11(9-17)14(18)16(19)20/h2-3,6-7,11,14,18H,4-5,8-9H2,1H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyKZMAADUQRMHZFE-FZMZJTMJSA-N
MW369.46 g/mol
LogP2.06
Rot. Bonds4

About (2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid

(2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid (PubChem CID 100699660) has the molecular formula C16H19NO5S2 and a molecular weight of 369.46 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid
PubChem CID100699660
Molecular FormulaC16H19NO5S2
Molecular Weight369.46 g/mol
Exact Mass369.07
IUPAC Name(2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid
SMILESCc1sc2ccccc2c1S(=O)(=O)N1CCC[C@H]([C@H](O)C(=O)O)C1
InChIInChI=1S/C16H19NO5S2/c1-10-15(12-6-2-3-7-13(12)23-10)24(21,22)17-8-4-5-11(9-17)14(18)16(19)20/h2-3,6-7,11,14,18H,4-5,8-9H2,1H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyKZMAADUQRMHZFE-FZMZJTMJSA-N
XLogP2.06
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid with MolForge

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Related Compounds

methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate
CID 119984570
3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid
CID 107215011
methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
CID 20944590
2-[4-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperazin-1-yl]acetonitrile
CID 71973583
cyclohexyl-(2-methyl-1-benzothiophen-3-yl)methanol
CID 66777138
(3S)-1-(benzenesulfonyl)-3-propan-2-ylpiperidine
CID 58394752
methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119989521
2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid
CID 167870831
1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 122070303
(3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122104006
3-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 2139142
methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119963499

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid?
The IUPAC name of (2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid (CID 100699660) is (2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid?
The canonical SMILES for (2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid is Cc1sc2ccccc2c1S(=O)(=O)N1CCC[C@H]([C@H](O)C(=O)O)C1.
What is the InChIKey of (2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid?
The InChIKey is KZMAADUQRMHZFE-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H19NO5S2/c1-10-15(12-6-2-3-7-13(12)23-10)24(21,22)17-8-4-5-11(9-17)14(18)16(19)20/h2-3,6-7,11,14,18H,4-5,8-9H2,1H3,(H,19,20)/t11-,14-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid?
(2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid has a molecular weight of 369.46 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 100699660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).