[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C25H33N3O4S — CID 55334086

IUPAC[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CC(C)CC(C)C4)c3)CC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-19-15-20(2)18-28(17-19)33(30,31)24-6-4-5-21(16-24)25(29)27-13-11-26(12-14-27)22-7-9-23(32-3)10-8-22/h4-10,16,19-20H,11-15,17-18H2,1-3H3
InChIKeyKXKWPLFMGBDORU-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.32
Rot. Bonds5

About [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 55334086) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID55334086
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CC(C)CC(C)C4)c3)CC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-19-15-20(2)18-28(17-19)33(30,31)24-6-4-5-21(16-24)25(29)27-13-11-26(12-14-27)22-7-9-23(32-3)10-8-22/h4-10,16,19-20H,11-15,17-18H2,1-3H3
InChIKeyKXKWPLFMGBDORU-UHFFFAOYSA-N
XLogP3.32
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2664335
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 55749048
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799545
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559117
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55334117
1-[4-[4-(3-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26886601
[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 52510809
N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55566298
N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55919176
(3-methoxyphenyl)-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone
CID 113079051
[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 78773750
N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956827

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 55334086) is [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CC(C)CC(C)C4)c3)CC2)cc1.
What is the InChIKey of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is KXKWPLFMGBDORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-19-15-20(2)18-28(17-19)33(30,31)24-6-4-5-21(16-24)25(29)27-13-11-26(12-14-27)22-7-9-23(32-3)10-8-22/h4-10,16,19-20H,11-15,17-18H2,1-3H3.
What are the key properties of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 471.62 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55334086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).