1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine

C18H24N4O3S — CID 120894426

IUPAC1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine
SMILESCn1ccnc1C1CNCCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C18H24N4O3S/c1-18(2)11-13-10-14(4-5-16(13)25-18)26(23,24)22-9-6-19-12-15(22)17-20-7-8-21(17)3/h4-5,7-8,10,15,19H,6,9,11-12H2,1-3H3
InChIKeyMCTBWSGWJYYFRQ-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.47
Rot. Bonds3

About 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine

1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine (PubChem CID 120894426) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine.

Molecular Properties

Compound Name1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine
PubChem CID120894426
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine
SMILESCn1ccnc1C1CNCCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C18H24N4O3S/c1-18(2)11-13-10-14(4-5-16(13)25-18)26(23,24)22-9-6-19-12-15(22)17-20-7-8-21(17)3/h4-5,7-8,10,15,19H,6,9,11-12H2,1-3H3
InChIKeyMCTBWSGWJYYFRQ-UHFFFAOYSA-N
XLogP1.47
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895075
1-(3,4-difluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894696
1-(3-bromo-4-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894630
1-(4-ethylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895239
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894875
3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 120894798
1-(4-ethoxyphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894665
1-(3-fluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894523
2-chloro-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120895229
6-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 120894588
2-(1-methylimidazol-2-yl)-1-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine;hydrochloride
CID 120895131
methyl 2-methyl-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate
CID 120895152

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine?
The IUPAC name of 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine (CID 120894426) is 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine.
What is the SMILES notation for 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine?
The canonical SMILES for 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine is Cn1ccnc1C1CNCCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine?
The InChIKey is MCTBWSGWJYYFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-18(2)11-13-10-14(4-5-16(13)25-18)26(23,24)22-9-6-19-12-15(22)17-20-7-8-21(17)3/h4-5,7-8,10,15,19H,6,9,11-12H2,1-3H3.
What are the key properties of 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine?
1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine has a molecular weight of 376.48 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine is sourced from PubChem (CID 120894426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).