(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C25H29NO6S2 — CID 155567319

IUPAC(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SC3CCCC3)C[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H29NO6S2/c1-16-6-9-19(10-7-16)34(29,30)26-14-20(25(27)28)24(33-18-4-2-3-5-18)13-21(26)17-8-11-22-23(12-17)32-15-31-22/h6-12,18,20-21,24H,2-5,13-15H2,1H3,(H,27,28)/t20-,21+,24-/m1/s1
InChIKeyVLBNKHMKXWHGQB-ZFGGDYGUSA-N
MW503.64 g/mol
LogP4.60
Rot. Bonds6

About (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 155567319) has the molecular formula C25H29NO6S2 and a molecular weight of 503.64 g/mol. Its IUPAC name is (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID155567319
Molecular FormulaC25H29NO6S2
Molecular Weight503.64 g/mol
Exact Mass503.14
IUPAC Name(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SC3CCCC3)C[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H29NO6S2/c1-16-6-9-19(10-7-16)34(29,30)26-14-20(25(27)28)24(33-18-4-2-3-5-18)13-21(26)17-8-11-22-23(12-17)32-15-31-22/h6-12,18,20-21,24H,2-5,13-15H2,1H3,(H,27,28)/t20-,21+,24-/m1/s1
InChIKeyVLBNKHMKXWHGQB-ZFGGDYGUSA-N
XLogP4.60
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.60
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)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 155567319) is (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SC3CCCC3)C[C@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is VLBNKHMKXWHGQB-ZFGGDYGUSA-N. The full InChI is InChI=1S/C25H29NO6S2/c1-16-6-9-19(10-7-16)34(29,30)26-14-20(25(27)28)24(33-18-4-2-3-5-18)13-21(26)17-8-11-22-23(12-17)32-15-31-22/h6-12,18,20-21,24H,2-5,13-15H2,1H3,(H,27,28)/t20-,21+,24-/m1/s1.
What are the key properties of (3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 503.64 g/mol, XLogP of 4.60, 6 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)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155567319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).