(3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid

C25H24FNO4S2 — CID 155554401

IUPAC(3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](Sc3ccccc3)C[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C25H24FNO4S2/c1-17-11-13-19(14-12-17)33(30,31)27-16-21(25(28)29)24(32-18-7-3-2-4-8-18)15-23(27)20-9-5-6-10-22(20)26/h2-14,21,23-24H,15-16H2,1H3,(H,28,29)/t21-,23+,24-/m1/s1
InChIKeyYETUWGQTSOLGMA-YFNKSVMNSA-N
MW485.60 g/mol
LogP5.13
Rot. Bonds6

About (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid

(3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid (PubChem CID 155554401) has the molecular formula C25H24FNO4S2 and a molecular weight of 485.60 g/mol. Its IUPAC name is (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
PubChem CID155554401
Molecular FormulaC25H24FNO4S2
Molecular Weight485.60 g/mol
Exact Mass485.11
IUPAC Name(3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](Sc3ccccc3)C[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C25H24FNO4S2/c1-17-11-13-19(14-12-17)33(30,31)27-16-21(25(28)29)24(32-18-7-3-2-4-8-18)15-23(27)20-9-5-6-10-22(20)26/h2-14,21,23-24H,15-16H2,1H3,(H,28,29)/t21-,23+,24-/m1/s1
InChIKeyYETUWGQTSOLGMA-YFNKSVMNSA-N
XLogP5.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid (CID 155554401) is (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](Sc3ccccc3)C[C@H]2c2ccccc2F)cc1.
What is the InChIKey of (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The InChIKey is YETUWGQTSOLGMA-YFNKSVMNSA-N. The full InChI is InChI=1S/C25H24FNO4S2/c1-17-11-13-19(14-12-17)33(30,31)27-16-21(25(28)29)24(32-18-7-3-2-4-8-18)15-23(27)20-9-5-6-10-22(20)26/h2-14,21,23-24H,15-16H2,1H3,(H,28,29)/t21-,23+,24-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
(3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid has a molecular weight of 485.60 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155554401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).