(2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine

C14H25N3O2S2 — CID 129357310

IUPAC(2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine
SMILESCn1cc(S(=O)(=O)N2CCCC[C@H]2CSC(C)(C)C)cn1
InChIInChI=1S/C14H25N3O2S2/c1-14(2,3)20-11-12-7-5-6-8-17(12)21(18,19)13-9-15-16(4)10-13/h9-10,12H,5-8,11H2,1-4H3/t12-/m0/s1
InChIKeyPEMOTDZXBMYKOR-LBPRGKRZSA-N
MW331.51 g/mol
LogP2.49
Rot. Bonds4

About (2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine

(2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 129357310) has the molecular formula C14H25N3O2S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is (2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name(2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine
PubChem CID129357310
Molecular FormulaC14H25N3O2S2
Molecular Weight331.51 g/mol
Exact Mass331.14
IUPAC Name(2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine
SMILESCn1cc(S(=O)(=O)N2CCCC[C@H]2CSC(C)(C)C)cn1
InChIInChI=1S/C14H25N3O2S2/c1-14(2,3)20-11-12-7-5-6-8-17(12)21(18,19)13-9-15-16(4)10-13/h9-10,12H,5-8,11H2,1-4H3/t12-/m0/s1
InChIKeyPEMOTDZXBMYKOR-LBPRGKRZSA-N
XLogP2.49
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine
CID 119105820
1-[1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 79546057
1-(1-methylpyrazol-4-yl)sulfonyl-2-(2-thiophen-2-ylethyl)piperidine
CID 70768696
2-[4-(2-ethylazepan-1-yl)sulfonylpyrazol-1-yl]ethanol
CID 104692790
(1S)-1-(furan-2-yl)-2-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]ethanol
CID 97075660
[3-methyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]methanamine
CID 102783777
1-methyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonylpyrazole
CID 95770651
4-[(2R)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 94162249
4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347
[1-(1-phenylpyrazol-4-yl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969606
[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 95177278
1-methyl-4-[2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]sulfonylpyrazole
CID 110257208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of (2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine (CID 129357310) is (2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for (2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for (2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine is Cn1cc(S(=O)(=O)N2CCCC[C@H]2CSC(C)(C)C)cn1.
What is the InChIKey of (2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is PEMOTDZXBMYKOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25N3O2S2/c1-14(2,3)20-11-12-7-5-6-8-17(12)21(18,19)13-9-15-16(4)10-13/h9-10,12H,5-8,11H2,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine?
(2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 331.51 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylsulfanylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 129357310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).