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

C24H29NO6S2 — CID 155548893

IUPAC(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCC(C)C)C[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H29NO6S2/c1-15(2)13-32-23-11-20(17-6-9-21-22(10-17)31-14-30-21)25(12-19(23)24(26)27)33(28,29)18-7-4-16(3)5-8-18/h4-10,15,19-20,23H,11-14H2,1-3H3,(H,26,27)/t19-,20+,23-/m1/s1
InChIKeyQUBUURSQFNWLPU-ZRCGQRJVSA-N
MW491.63 g/mol
LogP4.32
Rot. Bonds7

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

(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid (PubChem CID 155548893) has the molecular formula C24H29NO6S2 and a molecular weight of 491.63 g/mol. Its IUPAC name is (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid
PubChem CID155548893
Molecular FormulaC24H29NO6S2
Molecular Weight491.63 g/mol
Exact Mass491.14
IUPAC Name(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCC(C)C)C[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H29NO6S2/c1-15(2)13-32-23-11-20(17-6-9-21-22(10-17)31-14-30-21)25(12-19(23)24(26)27)33(28,29)18-7-4-16(3)5-8-18/h4-10,15,19-20,23H,11-14H2,1-3H3,(H,26,27)/t19-,20+,23-/m1/s1
InChIKeyQUBUURSQFNWLPU-ZRCGQRJVSA-N
XLogP4.32
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid (CID 155548893) is (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCC(C)C)C[C@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid?
The InChIKey is QUBUURSQFNWLPU-ZRCGQRJVSA-N. The full InChI is InChI=1S/C24H29NO6S2/c1-15(2)13-32-23-11-20(17-6-9-21-22(10-17)31-14-30-21)25(12-19(23)24(26)27)33(28,29)18-7-4-16(3)5-8-18/h4-10,15,19-20,23H,11-14H2,1-3H3,(H,26,27)/t19-,20+,23-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid?
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid has a molecular weight of 491.63 g/mol, XLogP of 4.32, 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-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 155548893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).