[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

C23H26ClN5O4S — CID 22430710

IUPAC[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)CC1
InChIInChI=1S/C23H26ClN5O4S/c1-16-7-8-18(24)14-20(16)27-10-12-28(13-11-27)23(30)17-4-3-9-29(15-17)34(31,32)21-6-2-5-19-22(21)26-33-25-19/h2,5-8,14,17H,3-4,9-13,15H2,1H3
InChIKeyYUCJEAWKHORKLA-UHFFFAOYSA-N
MW504.01 g/mol
LogP2.93
Rot. Bonds4

About [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 22430710) has the molecular formula C23H26ClN5O4S and a molecular weight of 504.01 g/mol. Its IUPAC name is [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
PubChem CID22430710
Molecular FormulaC23H26ClN5O4S
Molecular Weight504.01 g/mol
Exact Mass503.14
IUPAC Name[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)CC1
InChIInChI=1S/C23H26ClN5O4S/c1-16-7-8-18(24)14-20(16)27-10-12-28(13-11-27)23(30)17-4-3-9-29(15-17)34(31,32)21-6-2-5-19-22(21)26-33-25-19/h2,5-8,14,17H,3-4,9-13,15H2,1H3
InChIKeyYUCJEAWKHORKLA-UHFFFAOYSA-N
XLogP2.93
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 27151971
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 2210340
[(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 92641361
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 95073333
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 70682148
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyclopentylpiperidine-3-carboxamide
CID 4306785
(3R)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-3-carboxamide
CID 7014300
2-[3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-4-methylpyrido[2,3-b]pyrazin-3-one
CID 50781430
4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 6733568
N-(4-acetylphenyl)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-3-carboxamide
CID 22430705
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 15993913
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 43889761

Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (CID 22430710) is [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)CC1.
What is the InChIKey of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is YUCJEAWKHORKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S/c1-16-7-8-18(24)14-20(16)27-10-12-28(13-11-27)23(30)17-4-3-9-29(15-17)34(31,32)21-6-2-5-19-22(21)26-33-25-19/h2,5-8,14,17H,3-4,9-13,15H2,1H3.
What are the key properties of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 504.01 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 22430710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).