(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid

C23H25NO6S2 — CID 155548596

IUPAC(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
SMILESC=CCS[C@@H]1C[C@@H](c2ccc3c(c2)OCO3)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C23H25NO6S2/c1-3-10-31-22-12-19(16-6-9-20-21(11-16)30-14-29-20)24(13-18(22)23(25)26)32(27,28)17-7-4-15(2)5-8-17/h3-9,11,18-19,22H,1,10,12-14H2,2H3,(H,25,26)/t18-,19+,22-/m1/s1
InChIKeyQUPMNOKYZMOZMF-XQBPLPMBSA-N
MW475.59 g/mol
LogP3.85
Rot. Bonds7

About (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid

(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid (PubChem CID 155548596) has the molecular formula C23H25NO6S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
PubChem CID155548596
Molecular FormulaC23H25NO6S2
Molecular Weight475.59 g/mol
Exact Mass475.11
IUPAC Name(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
SMILESC=CCS[C@@H]1C[C@@H](c2ccc3c(c2)OCO3)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C23H25NO6S2/c1-3-10-31-22-12-19(16-6-9-20-21(11-16)30-14-29-20)24(13-18(22)23(25)26)32(27,28)17-7-4-15(2)5-8-17/h3-9,11,18-19,22H,1,10,12-14H2,2H3,(H,25,26)/t18-,19+,22-/m1/s1
InChIKeyQUPMNOKYZMOZMF-XQBPLPMBSA-N
XLogP3.85
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid (CID 155548596) is (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid is C=CCS[C@@H]1C[C@@H](c2ccc3c(c2)OCO3)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid?
The InChIKey is QUPMNOKYZMOZMF-XQBPLPMBSA-N. The full InChI is InChI=1S/C23H25NO6S2/c1-3-10-31-22-12-19(16-6-9-20-21(11-16)30-14-29-20)24(13-18(22)23(25)26)32(27,28)17-7-4-15(2)5-8-17/h3-9,11,18-19,22H,1,10,12-14H2,2H3,(H,25,26)/t18-,19+,22-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid?
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid has a molecular weight of 475.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155548596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).