1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one

C16H24N2O4S — CID 110631963

IUPAC1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCOc1ccccc1C1CN(C(=O)CCS(C)(=O)=O)CCN1C
InChIInChI=1S/C16H24N2O4S/c1-17-9-10-18(16(19)8-11-23(3,20)21)12-14(17)13-6-4-5-7-15(13)22-2/h4-7,14H,8-12H2,1-3H3
InChIKeyAWHAEUGVQJQYTE-UHFFFAOYSA-N
MW340.45 g/mol
LogP0.94
Rot. Bonds5

About 1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one

1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 110631963) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID110631963
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCOc1ccccc1C1CN(C(=O)CCS(C)(=O)=O)CCN1C
InChIInChI=1S/C16H24N2O4S/c1-17-9-10-18(16(19)8-11-23(3,20)21)12-14(17)13-6-4-5-7-15(13)22-2/h4-7,14H,8-12H2,1-3H3
InChIKeyAWHAEUGVQJQYTE-UHFFFAOYSA-N
XLogP0.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]pentan-1-one
CID 110293138
2-amino-1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]ethanone
CID 110096819
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 110293139
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]ethanone
CID 112507549
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 110293165
1-[(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 124998291
1-(3,4-dimethylphenyl)-4-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110631946
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone
CID 110098353
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 110610609
N,N-diethyl-3-(2-methoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 110293203
cyclopropyl-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]methanone
CID 110293137
3-cyclopropyl-1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 110310525

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one (CID 110631963) is 1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one is COc1ccccc1C1CN(C(=O)CCS(C)(=O)=O)CCN1C.
What is the InChIKey of 1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is AWHAEUGVQJQYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-17-9-10-18(16(19)8-11-23(3,20)21)12-14(17)13-6-4-5-7-15(13)22-2/h4-7,14H,8-12H2,1-3H3.
What are the key properties of 1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 340.45 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 110631963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).