S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate

C23H29NO4S2 — CID 54041098

IUPACS-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate
SMILESCOc1ccc(CCCSC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H29NO4S2/c1-18-8-14-21(15-9-18)30(26,27)24-16-4-3-7-22(24)23(25)29-17-5-6-19-10-12-20(28-2)13-11-19/h8-15,22H,3-7,16-17H2,1-2H3/t22-/m0/s1
InChIKeyLMKAJFAXDKONLW-QFIPXVFZSA-N
MW447.62 g/mol
LogP4.44
Rot. Bonds8

About S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate

S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate (PubChem CID 54041098) has the molecular formula C23H29NO4S2 and a molecular weight of 447.62 g/mol. Its IUPAC name is S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate.

Molecular Properties

Compound NameS-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate
PubChem CID54041098
Molecular FormulaC23H29NO4S2
Molecular Weight447.62 g/mol
Exact Mass447.15
IUPAC NameS-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate
SMILESCOc1ccc(CCCSC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H29NO4S2/c1-18-8-14-21(15-9-18)30(26,27)24-16-4-3-7-22(24)23(25)29-17-5-6-19-10-12-20(28-2)13-11-19/h8-15,22H,3-7,16-17H2,1-2H3/t22-/m0/s1
InChIKeyLMKAJFAXDKONLW-QFIPXVFZSA-N
XLogP4.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110394931
ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate
CID 24859643
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 46510274
(2R)-N'-[2-(4-methylphenoxy)acetyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carbohydrazide
CID 51571149
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1468641
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2311229
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998
1-(4-fluorophenyl)sulfonyl-2-[2-(4-methylphenyl)ethyl]piperidine
CID 142470254
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate?
The IUPAC name of S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate (CID 54041098) is S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate.
What is the SMILES notation for S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate?
The canonical SMILES for S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate is COc1ccc(CCCSC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate?
The InChIKey is LMKAJFAXDKONLW-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29NO4S2/c1-18-8-14-21(15-9-18)30(26,27)24-16-4-3-7-22(24)23(25)29-17-5-6-19-10-12-20(28-2)13-11-19/h8-15,22H,3-7,16-17H2,1-2H3/t22-/m0/s1.
What are the key properties of S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate?
S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate has a molecular weight of 447.62 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate is sourced from PubChem (CID 54041098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).