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

C30H35NO4S2 — CID 155558332

IUPAC(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccc(C(C)(C)C)cc3)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H35NO4S2/c1-21-10-16-25(17-11-21)37(34,35)31-19-26(29(32)33)28(18-27(31)23-8-6-5-7-9-23)36-20-22-12-14-24(15-13-22)30(2,3)4/h5-17,26-28H,18-20H2,1-4H3,(H,32,33)/t26-,27+,28-/m1/s1
InChIKeySAFQBDPSZOJZAU-OZNIXHKMSA-N
MW537.75 g/mol
LogP6.43
Rot. Bonds7

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

(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid (PubChem CID 155558332) has the molecular formula C30H35NO4S2 and a molecular weight of 537.75 g/mol. Its IUPAC name is (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
PubChem CID155558332
Molecular FormulaC30H35NO4S2
Molecular Weight537.75 g/mol
Exact Mass537.20
IUPAC Name(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccc(C(C)(C)C)cc3)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H35NO4S2/c1-21-10-16-25(17-11-21)37(34,35)31-19-26(29(32)33)28(18-27(31)23-8-6-5-7-9-23)36-20-22-12-14-24(15-13-22)30(2,3)4/h5-17,26-28H,18-20H2,1-4H3,(H,32,33)/t26-,27+,28-/m1/s1
InChIKeySAFQBDPSZOJZAU-OZNIXHKMSA-N
XLogP6.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 56.43
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]-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid (CID 155558332) is (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccc(C(C)(C)C)cc3)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid?
The InChIKey is SAFQBDPSZOJZAU-OZNIXHKMSA-N. The full InChI is InChI=1S/C30H35NO4S2/c1-21-10-16-25(17-11-21)37(34,35)31-19-26(29(32)33)28(18-27(31)23-8-6-5-7-9-23)36-20-22-12-14-24(15-13-22)30(2,3)4/h5-17,26-28H,18-20H2,1-4H3,(H,32,33)/t26-,27+,28-/m1/s1.
What are the key properties of (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid?
(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid has a molecular weight of 537.75 g/mol, XLogP of 6.43, 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]-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155558332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).