[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone

C23H28ClN3O3S — CID 50810986

IUPAC[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H28ClN3O3S/c24-21-10-8-19(9-11-21)18-31(29,30)27-12-4-5-20(17-27)23(28)26-15-13-25(14-16-26)22-6-2-1-3-7-22/h1-3,6-11,20H,4-5,12-18H2
InChIKeyLEPWPAQOWRLJRA-UHFFFAOYSA-N
MW462.02 g/mol
LogP3.23
Rot. Bonds5

About [1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone

[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 50810986) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID50810986
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Name[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H28ClN3O3S/c24-21-10-8-19(9-11-21)18-31(29,30)27-12-4-5-20(17-27)23(28)26-15-13-25(14-16-26)22-6-2-1-3-7-22/h1-3,6-11,20H,4-5,12-18H2
InChIKeyLEPWPAQOWRLJRA-UHFFFAOYSA-N
XLogP3.23
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 92641361
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43920520
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
(3R)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641842
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone
CID 119518359
[4-(4-fluorophenyl)piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 99950294
[4-(4-fluorophenyl)piperazin-1-yl]-[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 99950292
[4-(3-chlorophenyl)piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7029150
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 43924118
(1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489941

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 50810986) is [1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is LEPWPAQOWRLJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c24-21-10-8-19(9-11-21)18-31(29,30)27-12-4-5-20(17-27)23(28)26-15-13-25(14-16-26)22-6-2-1-3-7-22/h1-3,6-11,20H,4-5,12-18H2.
What are the key properties of [1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 462.02 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 50810986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).