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

C26H26FNO5S2 — CID 155560357

IUPAC(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCOc1ccc(S[C@@H]2C[C@@H](c3ccccc3F)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C26H26FNO5S2/c1-17-7-13-20(14-8-17)35(31,32)28-16-22(26(29)30)25(34-19-11-9-18(33-2)10-12-19)15-24(28)21-5-3-4-6-23(21)27/h3-14,22,24-25H,15-16H2,1-2H3,(H,29,30)/t22-,24+,25-/m1/s1
InChIKeyDHOMPFZGDLDWRT-PZUNEJSGSA-N
MW515.63 g/mol
LogP5.14
Rot. Bonds7

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

(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 155560357) has the molecular formula C26H26FNO5S2 and a molecular weight of 515.63 g/mol. Its IUPAC name is (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID155560357
Molecular FormulaC26H26FNO5S2
Molecular Weight515.63 g/mol
Exact Mass515.12
IUPAC Name(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCOc1ccc(S[C@@H]2C[C@@H](c3ccccc3F)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C26H26FNO5S2/c1-17-7-13-20(14-8-17)35(31,32)28-16-22(26(29)30)25(34-19-11-9-18(33-2)10-12-19)15-24(28)21-5-3-4-6-23(21)27/h3-14,22,24-25H,15-16H2,1-2H3,(H,29,30)/t22-,24+,25-/m1/s1
InChIKeyDHOMPFZGDLDWRT-PZUNEJSGSA-N
XLogP5.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,6S)-6-(2-fluorophenyl)-4-(3-methylbutylsulfanyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155534341
(3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155530787
(3S,4R,6S)-6-(4-methylphenyl)-1-methylsulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
CID 155564739
(3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
CID 155562042
2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033541
(2R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856499
(3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
CID 155562861
(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 18714246
(3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
CID 16656620
(3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
CID 155558157
(3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
CID 155565397
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 155560357) is (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is COc1ccc(S[C@@H]2C[C@@H](c3ccccc3F)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is DHOMPFZGDLDWRT-PZUNEJSGSA-N. The full InChI is InChI=1S/C26H26FNO5S2/c1-17-7-13-20(14-8-17)35(31,32)28-16-22(26(29)30)25(34-19-11-9-18(33-2)10-12-19)15-24(28)21-5-3-4-6-23(21)27/h3-14,22,24-25H,15-16H2,1-2H3,(H,29,30)/t22-,24+,25-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 515.63 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155560357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).