(3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid

C22H26ClNO4S2 — CID 155555913

IUPAC(3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid
SMILESCCCS[C@@H]1C[C@@H](c2cccc(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C22H26ClNO4S2/c1-3-11-29-21-13-20(16-5-4-6-17(23)12-16)24(14-19(21)22(25)26)30(27,28)18-9-7-15(2)8-10-18/h4-10,12,19-21H,3,11,13-14H2,1-2H3,(H,25,26)/t19-,20+,21-/m1/s1
InChIKeyMRNRAYXKNHYLNZ-QHAWAJNXSA-N
MW468.04 g/mol
LogP5.00
Rot. Bonds7

About (3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid

(3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid (PubChem CID 155555913) has the molecular formula C22H26ClNO4S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is (3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid
PubChem CID155555913
Molecular FormulaC22H26ClNO4S2
Molecular Weight468.04 g/mol
Exact Mass467.10
IUPAC Name(3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid
SMILESCCCS[C@@H]1C[C@@H](c2cccc(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C22H26ClNO4S2/c1-3-11-29-21-13-20(16-5-4-6-17(23)12-16)24(14-19(21)22(25)26)30(27,28)18-9-7-15(2)8-10-18/h4-10,12,19-21H,3,11,13-14H2,1-2H3,(H,25,26)/t19-,20+,21-/m1/s1
InChIKeyMRNRAYXKNHYLNZ-QHAWAJNXSA-N
XLogP5.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid (CID 155555913) is (3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid is CCCS[C@@H]1C[C@@H](c2cccc(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid?
The InChIKey is MRNRAYXKNHYLNZ-QHAWAJNXSA-N. The full InChI is InChI=1S/C22H26ClNO4S2/c1-3-11-29-21-13-20(16-5-4-6-17(23)12-16)24(14-19(21)22(25)26)30(27,28)18-9-7-15(2)8-10-18/h4-10,12,19-21H,3,11,13-14H2,1-2H3,(H,25,26)/t19-,20+,21-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid?
(3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid has a molecular weight of 468.04 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155555913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).