1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone

C26H35N3O5S — CID 46088247

IUPAC1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc2OC)CC1
InChIInChI=1S/C26H35N3O5S/c1-33-20-26(30)28-16-14-27(15-17-28)24-19-23(8-9-25(24)34-2)35(31,32)29-12-10-22(11-13-29)18-21-6-4-3-5-7-21/h3-9,19,22H,10-18,20H2,1-2H3
InChIKeyRWKVEFHQFFEBFK-UHFFFAOYSA-N
MW501.65 g/mol
LogP2.63
Rot. Bonds8

About 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone

1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 46088247) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone
PubChem CID46088247
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC Name1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc2OC)CC1
InChIInChI=1S/C26H35N3O5S/c1-33-20-26(30)28-16-14-27(15-17-28)24-19-23(8-9-25(24)34-2)35(31,32)29-12-10-22(11-13-29)18-21-6-4-3-5-7-21/h3-9,19,22H,10-18,20H2,1-2H3
InChIKeyRWKVEFHQFFEBFK-UHFFFAOYSA-N
XLogP2.63
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone
CID 46088246
ethyl 4-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
CID 46088283
(E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 46088346
4-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine
CID 1254760
1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
CID 92685712
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
[2-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 46088319
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705
ethyl 4-[4-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 46088258
methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
CID 46088263
6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
CID 92759632

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone (CID 46088247) is 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(c2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc2OC)CC1.
What is the InChIKey of 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is RWKVEFHQFFEBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-33-20-26(30)28-16-14-27(15-17-28)24-19-23(8-9-25(24)34-2)35(31,32)29-12-10-22(11-13-29)18-21-6-4-3-5-7-21/h3-9,19,22H,10-18,20H2,1-2H3.
What are the key properties of 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone?
1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 501.65 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 46088247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).