(3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid

C26H27NO4S2 — CID 16656467

IUPAC(3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccccc3)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H27NO4S2/c1-19-12-14-22(15-13-19)33(30,31)27-17-23(26(28)29)25(32-18-20-8-4-2-5-9-20)16-24(27)21-10-6-3-7-11-21/h2-15,23-25H,16-18H2,1H3,(H,28,29)/t23-,24+,25-/m1/s1
InChIKeyCPAYJMJDUXGRLU-DSNGMDLFSA-N
MW481.64 g/mol
LogP5.13
Rot. Bonds7

About (3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid

(3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid (PubChem CID 16656467) has the molecular formula C26H27NO4S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
PubChem CID16656467
Molecular FormulaC26H27NO4S2
Molecular Weight481.64 g/mol
Exact Mass481.14
IUPAC Name(3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccccc3)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H27NO4S2/c1-19-12-14-22(15-13-19)33(30,31)27-17-23(26(28)29)25(32-18-20-8-4-2-5-9-20)16-24(27)21-10-6-3-7-11-21/h2-15,23-25H,16-18H2,1H3,(H,28,29)/t23-,24+,25-/m1/s1
InChIKeyCPAYJMJDUXGRLU-DSNGMDLFSA-N
XLogP5.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 6609987
CID 6609987
CID 58360964
CID 58360964
CID 58360978
CID 58360978
CID 58360982
CID 58360982
CID 58361013
CID 58361013
CID 58361032
CID 58361032
CID 89518488
CID 89518488
CID 6610017
CID 6610017
CID 16656493
CID 16656493
CID 16656494
CID 16656494
CID 16656520
CID 16656520
CID 16656521
CID 16656521

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid (CID 16656467) is (3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccccc3)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid?
The InChIKey is CPAYJMJDUXGRLU-DSNGMDLFSA-N. The full InChI is InChI=1S/C26H27NO4S2/c1-19-12-14-22(15-13-19)33(30,31)27-17-23(26(28)29)25(32-18-20-8-4-2-5-9-20)16-24(27)21-10-6-3-7-11-21/h2-15,23-25H,16-18H2,1H3,(H,28,29)/t23-,24+,25-/m1/s1.
What are the key properties of (3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid?
(3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid has a molecular weight of 481.64 g/mol, XLogP of 5.13, 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-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid is sourced from PubChem (CID 16656467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).