2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine

C20H21ClN4O2S — CID 95810780

IUPAC2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine
SMILESO=S(=O)(c1cn[nH]c1)N1CCC[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1
InChIInChI=1S/C20H21ClN4O2S/c21-19-8-2-1-5-15(19)11-17-7-3-9-20(24-17)16-6-4-10-25(14-16)28(26,27)18-12-22-23-13-18/h1-3,5,7-9,12-13,16H,4,6,10-11,14H2,(H,22,23)/t16-/m1/s1
InChIKeyIBLPWHXWIMBZMB-MRXNPFEDSA-N
MW416.93 g/mol
LogP3.62
Rot. Bonds5

About 2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine

2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine (PubChem CID 95810780) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine
PubChem CID95810780
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine
SMILESO=S(=O)(c1cn[nH]c1)N1CCC[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1
InChIInChI=1S/C20H21ClN4O2S/c21-19-8-2-1-5-15(19)11-17-7-3-9-20(24-17)16-6-4-10-25(14-16)28(26,27)18-12-22-23-13-18/h1-3,5,7-9,12-13,16H,4,6,10-11,14H2,(H,22,23)/t16-/m1/s1
InChIKeyIBLPWHXWIMBZMB-MRXNPFEDSA-N
XLogP3.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)methyl]-6-[(3S)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine
CID 95810775
2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine
CID 110250016
2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]pyridine
CID 95810507
2-[(3-fluorophenyl)methyl]-6-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine
CID 95810773
2-[(2-chlorophenyl)methyl]-6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyridine
CID 110249365
5-[(3S)-3-[6-[(2-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95810255
N-[2-[(3R)-3-[6-[(2-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 95810239
1-(1H-pyrazol-4-ylsulfonyl)azepane
CID 60911155
5-[(2-chlorophenyl)methyl]-2-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1,3-oxazole
CID 110120105
2-[(4-chlorophenyl)methyl]-6-[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]pyridine
CID 95810510
4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine
CID 63400920
1-(2-chlorophenyl)-4-(1H-pyrazol-4-ylsulfonyl)piperazine
CID 60916370

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine (CID 95810780) is 2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine is O=S(=O)(c1cn[nH]c1)N1CCC[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine?
The InChIKey is IBLPWHXWIMBZMB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c21-19-8-2-1-5-15(19)11-17-7-3-9-20(24-17)16-6-4-10-25(14-16)28(26,27)18-12-22-23-13-18/h1-3,5,7-9,12-13,16H,4,6,10-11,14H2,(H,22,23)/t16-/m1/s1.
What are the key properties of 2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine?
2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine has a molecular weight of 416.93 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]pyridine is sourced from PubChem (CID 95810780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).