(3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine

C16H20ClN3O2S — CID 164630351

IUPAC(3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine
SMILESCc1cnn([C@H]2CCCN(S(=O)(=O)c3c(C)cccc3Cl)C2)c1
InChIInChI=1S/C16H20ClN3O2S/c1-12-9-18-20(10-12)14-6-4-8-19(11-14)23(21,22)16-13(2)5-3-7-15(16)17/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3/t14-/m0/s1
InChIKeyVRHMSEGLRGHFAH-AWEZNQCLSA-N
MW353.88 g/mol
LogP3.18
Rot. Bonds3

About (3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine

(3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine (PubChem CID 164630351) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is (3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine
PubChem CID164630351
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name(3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine
SMILESCc1cnn([C@H]2CCCN(S(=O)(=O)c3c(C)cccc3Cl)C2)c1
InChIInChI=1S/C16H20ClN3O2S/c1-12-9-18-20(10-12)14-6-4-8-19(11-14)23(21,22)16-13(2)5-3-7-15(16)17/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3/t14-/m0/s1
InChIKeyVRHMSEGLRGHFAH-AWEZNQCLSA-N
XLogP3.18
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine?
The IUPAC name of (3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine (CID 164630351) is (3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine.
What is the SMILES notation for (3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine?
The canonical SMILES for (3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine is Cc1cnn([C@H]2CCCN(S(=O)(=O)c3c(C)cccc3Cl)C2)c1.
What is the InChIKey of (3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine?
The InChIKey is VRHMSEGLRGHFAH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-12-9-18-20(10-12)14-6-4-8-19(11-14)23(21,22)16-13(2)5-3-7-15(16)17/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine?
(3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine has a molecular weight of 353.88 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chloro-6-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)piperidine is sourced from PubChem (CID 164630351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).