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

C27H29NO4S2 — CID 155551535

IUPAC(3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S[C@@H]2C[C@@H](c3ccc(C)cc3)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C27H29NO4S2/c1-18-4-10-21(11-5-18)25-16-26(33-22-12-6-19(2)7-13-22)24(27(29)30)17-28(25)34(31,32)23-14-8-20(3)9-15-23/h4-15,24-26H,16-17H2,1-3H3,(H,29,30)/t24-,25+,26-/m1/s1
InChIKeyKVNFVQDFKAXEDA-UODIDJSMSA-N
MW495.67 g/mol
LogP5.61
Rot. Bonds6

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

(3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 155551535) has the molecular formula C27H29NO4S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID155551535
Molecular FormulaC27H29NO4S2
Molecular Weight495.67 g/mol
Exact Mass495.15
IUPAC Name(3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S[C@@H]2C[C@@H](c3ccc(C)cc3)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C27H29NO4S2/c1-18-4-10-21(11-5-18)25-16-26(33-22-12-6-19(2)7-13-22)24(27(29)30)17-28(25)34(31,32)23-14-8-20(3)9-15-23/h4-15,24-26H,16-17H2,1-3H3,(H,29,30)/t24-,25+,26-/m1/s1
InChIKeyKVNFVQDFKAXEDA-UODIDJSMSA-N
XLogP5.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-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

(3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
CID 6609987
(2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid
CID 58360978
(2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
CID 58361013
(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 58361032
(3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid
CID 6610017
(3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
CID 16656467
(3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 16656493
(3S,4R,6S)-4-benzylsulfanyl-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 16656494
(3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 16656520
(3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 16656521
(3S,4R,6S)-4-benzylsulfanyl-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 16656522
(3S,4R,6S)-4-benzylsulfanyl-6-(3-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 16656547

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 155551535) is (3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccc(S[C@@H]2C[C@@H](c3ccc(C)cc3)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is KVNFVQDFKAXEDA-UODIDJSMSA-N. The full InChI is InChI=1S/C27H29NO4S2/c1-18-4-10-21(11-5-18)25-16-26(33-22-12-6-19(2)7-13-22)24(27(29)30)17-28(25)34(31,32)23-14-8-20(3)9-15-23/h4-15,24-26H,16-17H2,1-3H3,(H,29,30)/t24-,25+,26-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 495.67 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155551535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).