(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C30H34FNO4S2 — CID 155530028

IUPAC(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccc(C(C)(C)C)cc3)C[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C30H34FNO4S2/c1-20-9-15-23(16-10-20)38(35,36)32-18-25(29(33)34)28(17-27(32)24-7-5-6-8-26(24)31)37-19-21-11-13-22(14-12-21)30(2,3)4/h5-16,25,27-28H,17-19H2,1-4H3,(H,33,34)/t25-,27+,28-/m1/s1
InChIKeyAKYPQVZWATXSOS-FPNNDXFKSA-N
MW555.74 g/mol
LogP6.57
Rot. Bonds7

About (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 155530028) has the molecular formula C30H34FNO4S2 and a molecular weight of 555.74 g/mol. Its IUPAC name is (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID155530028
Molecular FormulaC30H34FNO4S2
Molecular Weight555.74 g/mol
Exact Mass555.19
IUPAC Name(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccc(C(C)(C)C)cc3)C[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C30H34FNO4S2/c1-20-9-15-23(16-10-20)38(35,36)32-18-25(29(33)34)28(17-27(32)24-7-5-6-8-26(24)31)37-19-21-11-13-22(14-12-21)30(2,3)4/h5-16,25,27-28H,17-19H2,1-4H3,(H,33,34)/t25-,27+,28-/m1/s1
InChIKeyAKYPQVZWATXSOS-FPNNDXFKSA-N
XLogP6.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpiperidine-3-carboxylic acid
CID 6609987
(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-pentylsulfanylpyrrolidine-3-carboxylic acid
CID 58360964
(2R,3R,4S,5R)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-3-carboxylic acid
CID 58360978
(2R,3R,4S,5R)-5-butyl-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 58361032
(2R,3R,4S,5R)-5-butyl-4-butylsulfanyl-2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 89518488
ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate
CID 102154824
(3S,4R,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-4-phenylsulfanylpiperidine-3-carboxylic acid
CID 6610017
(3S,4R,6S)-4-benzylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
CID 16656467
(3S,4R,6S)-4-benzylsulfanyl-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 16656493
(3S,4R,6S)-4-benzylsulfanyl-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 16656494
(3S,4R,6S)-4-benzylsulfanyl-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 16656520
(3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 16656521

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 155530028) is (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)[C@H](SCc3ccc(C(C)(C)C)cc3)C[C@H]2c2ccccc2F)cc1.
What is the InChIKey of (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is AKYPQVZWATXSOS-FPNNDXFKSA-N. The full InChI is InChI=1S/C30H34FNO4S2/c1-20-9-15-23(16-10-20)38(35,36)32-18-25(29(33)34)28(17-27(32)24-7-5-6-8-26(24)31)37-19-21-11-13-22(14-12-21)30(2,3)4/h5-16,25,27-28H,17-19H2,1-4H3,(H,33,34)/t25-,27+,28-/m1/s1.
What are the key properties of (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 555.74 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-4-[(4-tert-butylphenyl)methylsulfanyl]-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155530028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).