(3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C24H30FNO4S2 — CID 155534341

IUPAC(3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCCC(C)C)C[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C24H30FNO4S2/c1-16(2)12-13-31-23-14-22(19-6-4-5-7-21(19)25)26(15-20(23)24(27)28)32(29,30)18-10-8-17(3)9-11-18/h4-11,16,20,22-23H,12-15H2,1-3H3,(H,27,28)/t20-,22+,23-/m1/s1
InChIKeyLIJPWILFBOZGJA-AKIFATBCSA-N
MW479.64 g/mol
LogP5.12
Rot. Bonds8

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

(3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 155534341) has the molecular formula C24H30FNO4S2 and a molecular weight of 479.64 g/mol. Its IUPAC name is (3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID155534341
Molecular FormulaC24H30FNO4S2
Molecular Weight479.64 g/mol
Exact Mass479.16
IUPAC Name(3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCCC(C)C)C[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C24H30FNO4S2/c1-16(2)12-13-31-23-14-22(19-6-4-5-7-21(19)25)26(15-20(23)24(27)28)32(29,30)18-10-8-17(3)9-11-18/h4-11,16,20,22-23H,12-15H2,1-3H3,(H,27,28)/t20-,22+,23-/m1/s1
InChIKeyLIJPWILFBOZGJA-AKIFATBCSA-N
XLogP5.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155560357
(3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
CID 155558157
(3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid
CID 155555913
(3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
CID 16656620
(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpiperidine-3-carboxylic acid
CID 155562069
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid
CID 155548893
(3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
CID 155562042
(3S,4R,6S)-6-(3-chlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155555266
(3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
CID 155565397
(3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155530787
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
CID 155548596
(2R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856499

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 155534341) is (3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCCC(C)C)C[C@H]2c2ccccc2F)cc1.
What is the InChIKey of (3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is LIJPWILFBOZGJA-AKIFATBCSA-N. The full InChI is InChI=1S/C24H30FNO4S2/c1-16(2)12-13-31-23-14-22(19-6-4-5-7-21(19)25)26(15-20(23)24(27)28)32(29,30)18-10-8-17(3)9-11-18/h4-11,16,20,22-23H,12-15H2,1-3H3,(H,27,28)/t20-,22+,23-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 479.64 g/mol, XLogP of 5.12, 8 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)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155534341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).