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

C31H37N3O5S — CID 46088246

IUPAC1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1N1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C31H37N3O5S/c1-38-30-13-12-28(40(36,37)34-16-14-26(15-17-34)22-25-8-4-2-5-9-25)23-29(30)32-18-20-33(21-19-32)31(35)24-39-27-10-6-3-7-11-27/h2-13,23,26H,14-22,24H2,1H3
InChIKeyPVCPYHMRDQDAHQ-UHFFFAOYSA-N
MW563.72 g/mol
LogP4.07
Rot. Bonds9

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

1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 46088246) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID46088246
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Name1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1N1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C31H37N3O5S/c1-38-30-13-12-28(40(36,37)34-16-14-26(15-17-34)22-25-8-4-2-5-9-25)23-29(30)32-18-20-33(21-19-32)31(35)24-39-27-10-6-3-7-11-27/h2-13,23,26H,14-22,24H2,1H3
InChIKeyPVCPYHMRDQDAHQ-UHFFFAOYSA-N
XLogP4.07
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone
CID 46088247
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-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
CID 92685712
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113080567
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 4637289
[2-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 46088319
2-[5-(aminomethyl)-2-methoxyphenoxy]-1-(4-benzylpiperidin-1-yl)ethanone
CID 139677549
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 45375503

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone (CID 46088246) is 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone is COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1N1CCN(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is PVCPYHMRDQDAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-38-30-13-12-28(40(36,37)34-16-14-26(15-17-34)22-25-8-4-2-5-9-25)23-29(30)32-18-20-33(21-19-32)31(35)24-39-27-10-6-3-7-11-27/h2-13,23,26H,14-22,24H2,1H3.
What are the key properties of 1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 563.72 g/mol, XLogP of 4.07, 9 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-phenoxyethanone is sourced from PubChem (CID 46088246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).