(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C31H37NO4S2 — CID 16656596

IUPAC(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2C[C@@H](SCc3ccc(C(C)(C)C)cc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H37NO4S2/c1-21-6-12-24(13-7-21)28-18-29(37-20-23-10-14-25(15-11-23)31(3,4)5)27(30(33)34)19-32(28)38(35,36)26-16-8-22(2)9-17-26/h6-17,27-29H,18-20H2,1-5H3,(H,33,34)/t27-,28+,29-/m1/s1
InChIKeyMQUCFQXATBPGCK-SSBOKUKZSA-N
MW551.77 g/mol
LogP6.74
Rot. Bonds7

About (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 16656596) has the molecular formula C31H37NO4S2 and a molecular weight of 551.77 g/mol. Its IUPAC name is (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID16656596
Molecular FormulaC31H37NO4S2
Molecular Weight551.77 g/mol
Exact Mass551.22
IUPAC Name(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2C[C@@H](SCc3ccc(C(C)(C)C)cc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H37NO4S2/c1-21-6-12-24(13-7-21)28-18-29(37-20-23-10-14-25(15-11-23)31(3,4)5)27(30(33)34)19-32(28)38(35,36)26-16-8-22(2)9-17-26/h6-17,27-29H,18-20H2,1-5H3,(H,33,34)/t27-,28+,29-/m1/s1
InChIKeyMQUCFQXATBPGCK-SSBOKUKZSA-N
XLogP6.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 56.74
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-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 16656596) is (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccc([C@@H]2C[C@@H](SCc3ccc(C(C)(C)C)cc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is MQUCFQXATBPGCK-SSBOKUKZSA-N. The full InChI is InChI=1S/C31H37NO4S2/c1-21-6-12-24(13-7-21)28-18-29(37-20-23-10-14-25(15-11-23)31(3,4)5)27(30(33)34)19-32(28)38(35,36)26-16-8-22(2)9-17-26/h6-17,27-29H,18-20H2,1-5H3,(H,33,34)/t27-,28+,29-/m1/s1.
What are the key properties of (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 551.77 g/mol, XLogP of 6.74, 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-[(4-tert-butylphenyl)methylsulfanyl]-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 16656596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).