(3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid

C27H35NO7S2 — CID 155562861

IUPAC(3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
SMILESCOc1cc([C@@H]2C[C@@H](SC3CCCC3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C27H35NO7S2/c1-17-9-11-20(12-10-17)37(31,32)28-16-21(27(29)30)25(36-19-7-5-6-8-19)15-22(28)18-13-23(33-2)26(35-4)24(14-18)34-3/h9-14,19,21-22,25H,5-8,15-16H2,1-4H3,(H,29,30)/t21-,22+,25-/m1/s1
InChIKeyDIBMIIWAHHVSMN-OTNCWRBYSA-N
MW549.71 g/mol
LogP4.90
Rot. Bonds9

About (3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid

(3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid (PubChem CID 155562861) has the molecular formula C27H35NO7S2 and a molecular weight of 549.71 g/mol. Its IUPAC name is (3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
PubChem CID155562861
Molecular FormulaC27H35NO7S2
Molecular Weight549.71 g/mol
Exact Mass549.19
IUPAC Name(3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
SMILESCOc1cc([C@@H]2C[C@@H](SC3CCCC3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C27H35NO7S2/c1-17-9-11-20(12-10-17)37(31,32)28-16-21(27(29)30)25(36-19-7-5-6-8-19)15-22(28)18-13-23(33-2)26(35-4)24(14-18)34-3/h9-14,19,21-22,25H,5-8,15-16H2,1-4H3,(H,29,30)/t21-,22+,25-/m1/s1
InChIKeyDIBMIIWAHHVSMN-OTNCWRBYSA-N
XLogP4.90
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.71
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R,6S)-4-butylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid
CID 155565397
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155567319
(3S,4R,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-(2-phenylethylsulfanyl)piperidine-3-carboxylic acid
CID 155562042
(3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
CID 16656620
(3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155530787
(3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
CID 155558157
(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155560357
(3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid
CID 155555913
(3S,4R,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpiperidine-3-carboxylic acid
CID 155562069
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid
CID 155548893
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
CID 155548596
(3S,4R,6S)-6-(3-chlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155555266

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid (CID 155562861) is (3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid is COc1cc([C@@H]2C[C@@H](SC3CCCC3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of (3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid?
The InChIKey is DIBMIIWAHHVSMN-OTNCWRBYSA-N. The full InChI is InChI=1S/C27H35NO7S2/c1-17-9-11-20(12-10-17)37(31,32)28-16-21(27(29)30)25(36-19-7-5-6-8-19)15-22(28)18-13-23(33-2)26(35-4)24(14-18)34-3/h9-14,19,21-22,25H,5-8,15-16H2,1-4H3,(H,29,30)/t21-,22+,25-/m1/s1.
What are the key properties of (3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid?
(3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid has a molecular weight of 549.71 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonyl-6-(3,4,5-trimethoxyphenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 155562861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).