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

C25H25NO4S2 — CID 6610017

IUPAC(3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](Sc3ccccc3)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C25H25NO4S2/c1-18-12-14-21(15-13-18)32(29,30)26-17-22(25(27)28)24(31-20-10-6-3-7-11-20)16-23(26)19-8-4-2-5-9-19/h2-15,22-24H,16-17H2,1H3,(H,27,28)/t22-,23+,24-/m1/s1
InChIKeyNFICYKKEPHAZSJ-TZRRMPRUSA-N
MW467.61 g/mol
LogP4.99
Rot. Bonds6

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

(3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid (PubChem CID 6610017) has the molecular formula C25H25NO4S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is (3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid
PubChem CID6610017
Molecular FormulaC25H25NO4S2
Molecular Weight467.61 g/mol
Exact Mass467.12
IUPAC Name(3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](Sc3ccccc3)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C25H25NO4S2/c1-18-12-14-21(15-13-18)32(29,30)26-17-22(25(27)28)24(31-20-10-6-3-7-11-20)16-23(26)19-8-4-2-5-9-19/h2-15,22-24H,16-17H2,1H3,(H,27,28)/t22-,23+,24-/m1/s1
InChIKeyNFICYKKEPHAZSJ-TZRRMPRUSA-N
XLogP4.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid (CID 6610017) is (3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](Sc3ccccc3)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
The InChIKey is NFICYKKEPHAZSJ-TZRRMPRUSA-N. The full InChI is InChI=1S/C25H25NO4S2/c1-18-12-14-21(15-13-18)32(29,30)26-17-22(25(27)28)24(31-20-10-6-3-7-11-20)16-23(26)19-8-4-2-5-9-19/h2-15,22-24H,16-17H2,1H3,(H,27,28)/t22-,23+,24-/m1/s1.
What are the key properties of (3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid?
(3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid has a molecular weight of 467.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid is sourced from PubChem (CID 6610017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).