(2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine

C18H25N3O2S — CID 95750525

IUPAC(2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine
SMILESCc1cnn(C[C@@H]2CCCCN2CCS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H25N3O2S/c1-16-13-19-21(14-16)15-17-7-5-6-10-20(17)11-12-24(22,23)18-8-3-2-4-9-18/h2-4,8-9,13-14,17H,5-7,10-12,15H2,1H3/t17-/m0/s1
InChIKeyHRYTYYGXRUHWJC-KRWDZBQOSA-N
MW347.48 g/mol
LogP2.52
Rot. Bonds6

About (2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine

(2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine (PubChem CID 95750525) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine.

Molecular Properties

Compound Name(2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine
PubChem CID95750525
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine
SMILESCc1cnn(C[C@@H]2CCCCN2CCS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H25N3O2S/c1-16-13-19-21(14-16)15-17-7-5-6-10-20(17)11-12-24(22,23)18-8-3-2-4-9-18/h2-4,8-9,13-14,17H,5-7,10-12,15H2,1H3/t17-/m0/s1
InChIKeyHRYTYYGXRUHWJC-KRWDZBQOSA-N
XLogP2.52
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine?
The IUPAC name of (2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine (CID 95750525) is (2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine.
What is the SMILES notation for (2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine?
The canonical SMILES for (2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine is Cc1cnn(C[C@@H]2CCCCN2CCS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine?
The InChIKey is HRYTYYGXRUHWJC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-16-13-19-21(14-16)15-17-7-5-6-10-20(17)11-12-24(22,23)18-8-3-2-4-9-18/h2-4,8-9,13-14,17H,5-7,10-12,15H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine?
(2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine has a molecular weight of 347.48 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine is sourced from PubChem (CID 95750525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).