1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone

C21H26N2O4S — CID 8742968

IUPAC1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H26N2O4S/c1-16-4-7-20(8-5-16)28(25,26)23-12-10-22(11-13-23)15-19-14-18(17(2)24)6-9-21(19)27-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyWZTINNQEQMVCAB-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.71
Rot. Bonds6

About 1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone

1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone (PubChem CID 8742968) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone
PubChem CID8742968
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H26N2O4S/c1-16-4-7-20(8-5-16)28(25,26)23-12-10-22(11-13-23)15-19-14-18(17(2)24)6-9-21(19)27-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyWZTINNQEQMVCAB-UHFFFAOYSA-N
XLogP2.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9036604
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731
1-[4-methoxy-3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 9257709
1-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 43237144
1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 1131702
1-(4-chlorophenyl)sulfonyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 1122407
1-[(2,5-dimethylphenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 110399204
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9037096
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43921213
N-(4-acetylphenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997152

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone (CID 8742968) is 1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone?
The InChIKey is WZTINNQEQMVCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-4-7-20(8-5-16)28(25,26)23-12-10-22(11-13-23)15-19-14-18(17(2)24)6-9-21(19)27-3/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone?
1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone has a molecular weight of 402.52 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 8742968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).