(3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C27H29NO4S2 — CID 16656493

IUPAC(3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2C[C@@H](SCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H29NO4S2/c1-19-8-12-22(13-9-19)25-16-26(33-18-21-6-4-3-5-7-21)24(27(29)30)17-28(25)34(31,32)23-14-10-20(2)11-15-23/h3-15,24-26H,16-18H2,1-2H3,(H,29,30)/t24-,25+,26-/m1/s1
InChIKeyTWZCRFHWHZVJCY-UODIDJSMSA-N
MW495.67 g/mol
LogP5.44
Rot. Bonds7

About (3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

(3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 16656493) has the molecular formula C27H29NO4S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID16656493
Molecular FormulaC27H29NO4S2
Molecular Weight495.67 g/mol
Exact Mass495.15
IUPAC Name(3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2C[C@@H](SCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H29NO4S2/c1-19-8-12-22(13-9-19)25-16-26(33-18-21-6-4-3-5-7-21)24(27(29)30)17-28(25)34(31,32)23-14-10-20(2)11-15-23/h3-15,24-26H,16-18H2,1-2H3,(H,29,30)/t24-,25+,26-/m1/s1
InChIKeyTWZCRFHWHZVJCY-UODIDJSMSA-N
XLogP5.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 16656493) is (3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccc([C@@H]2C[C@@H](SCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is TWZCRFHWHZVJCY-UODIDJSMSA-N. The full InChI is InChI=1S/C27H29NO4S2/c1-19-8-12-22(13-9-19)25-16-26(33-18-21-6-4-3-5-7-21)24(27(29)30)17-28(25)34(31,32)23-14-10-20(2)11-15-23/h3-15,24-26H,16-18H2,1-2H3,(H,29,30)/t24-,25+,26-/m1/s1.
What are the key properties of (3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 495.67 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 16656493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).