[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone

C22H27ClN4O3S — CID 55821933

IUPAC[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C22H27ClN4O3S/c1-17-7-8-18(31(29,30)27-10-3-2-4-11-27)16-19(17)22(28)26-14-12-25(13-15-26)21-20(23)6-5-9-24-21/h5-9,16H,2-4,10-15H2,1H3
InChIKeyZWMLDYQOMUJGGY-UHFFFAOYSA-N
MW463.00 g/mol
LogP3.18
Rot. Bonds4

About [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone

[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 55821933) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID55821933
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C22H27ClN4O3S/c1-17-7-8-18(31(29,30)27-10-3-2-4-11-27)16-19(17)22(28)26-14-12-25(13-15-26)21-20(23)6-5-9-24-21/h5-9,16H,2-4,10-15H2,1H3
InChIKeyZWMLDYQOMUJGGY-UHFFFAOYSA-N
XLogP3.18
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455914
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 55822066
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-5-piperidin-1-ylsulfonylphenyl)methanone
CID 26877578
[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28590852
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 24554716
4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 43003153
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 28590324
[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone (CID 55821933) is [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is ZWMLDYQOMUJGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-17-7-8-18(31(29,30)27-10-3-2-4-11-27)16-19(17)22(28)26-14-12-25(13-15-26)21-20(23)6-5-9-24-21/h5-9,16H,2-4,10-15H2,1H3.
What are the key properties of [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 463.00 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 55821933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).