[(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

C24H30ClN3O3S — CID 92641361

IUPAC[(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)CC1
InChIInChI=1S/C24H30ClN3O3S/c1-19-9-10-22(25)16-23(19)26-12-14-27(15-13-26)24(29)21-8-5-11-28(17-21)32(30,31)18-20-6-3-2-4-7-20/h2-4,6-7,9-10,16,21H,5,8,11-15,17-18H2,1H3/t21-/m0/s1
InChIKeyJAQAPQCDGYPHJL-NRFANRHFSA-N
MW476.04 g/mol
LogP3.54
Rot. Bonds5

About [(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

[(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 92641361) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is [(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
PubChem CID92641361
Molecular FormulaC24H30ClN3O3S
Molecular Weight476.04 g/mol
Exact Mass475.17
IUPAC Name[(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)CC1
InChIInChI=1S/C24H30ClN3O3S/c1-19-9-10-22(25)16-23(19)26-12-14-27(15-13-26)24(29)21-8-5-11-28(17-21)32(30,31)18-20-6-3-2-4-7-20/h2-4,6-7,9-10,16,21H,5,8,11-15,17-18H2,1H3/t21-/m0/s1
InChIKeyJAQAPQCDGYPHJL-NRFANRHFSA-N
XLogP3.54
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.04
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 27151971
[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50810986
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 2210340
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 95073333
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 93492097
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 22430710
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone
CID 119518359
(1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489941
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929175

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (CID 92641361) is [(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)CC1.
What is the InChIKey of [(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is JAQAPQCDGYPHJL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c1-19-9-10-22(25)16-23(19)26-12-14-27(15-13-26)24(29)21-8-5-11-28(17-21)32(30,31)18-20-6-3-2-4-7-20/h2-4,6-7,9-10,16,21H,5,8,11-15,17-18H2,1H3/t21-/m0/s1.
What are the key properties of [(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
[(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 476.04 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 92641361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).