1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone

C18H28N2O4S — CID 110805013

IUPAC1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone
SMILESCCCCS(=O)(=O)N1CCN(C(=O)Cc2cc(C)ccc2OC)CC1
InChIInChI=1S/C18H28N2O4S/c1-4-5-12-25(22,23)20-10-8-19(9-11-20)18(21)14-16-13-15(2)6-7-17(16)24-3/h6-7,13H,4-5,8-12,14H2,1-3H3
InChIKeyBNLBHNSTPNLVSG-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.82
Rot. Bonds7

About 1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone

1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone (PubChem CID 110805013) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone
PubChem CID110805013
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone
SMILESCCCCS(=O)(=O)N1CCN(C(=O)Cc2cc(C)ccc2OC)CC1
InChIInChI=1S/C18H28N2O4S/c1-4-5-12-25(22,23)20-10-8-19(9-11-20)18(21)14-16-13-15(2)6-7-17(16)24-3/h6-7,13H,4-5,8-12,14H2,1-3H3
InChIKeyBNLBHNSTPNLVSG-UHFFFAOYSA-N
XLogP1.82
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110804904
1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110804747
2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
CID 110799532
1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110805029
1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone
CID 110810321
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110359182
1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 108568996
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 110801677
2-(2-methoxy-5-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110803118
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 79403824

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone?
The IUPAC name of 1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone (CID 110805013) is 1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone.
What is the SMILES notation for 1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone?
The canonical SMILES for 1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone is CCCCS(=O)(=O)N1CCN(C(=O)Cc2cc(C)ccc2OC)CC1.
What is the InChIKey of 1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone?
The InChIKey is BNLBHNSTPNLVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-4-5-12-25(22,23)20-10-8-19(9-11-20)18(21)14-16-13-15(2)6-7-17(16)24-3/h6-7,13H,4-5,8-12,14H2,1-3H3.
What are the key properties of 1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone?
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone has a molecular weight of 368.50 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone is sourced from PubChem (CID 110805013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).