1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride

C17H23ClN4O3S — CID 120895075

IUPAC1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1S(=O)(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C17H22N4O3S.ClH/c1-20-8-7-19-17(20)15-12-18-6-9-21(15)25(22,23)14-4-5-16-13(11-14)3-2-10-24-16;/h4-5,7-8,11,15,18H,2-3,6,9-10,12H2,1H3;1H
InChIKeyPNAHQJAPAHYOBU-UHFFFAOYSA-N
MW398.92 g/mol
LogP1.50
Rot. Bonds3

About 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride

1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride (PubChem CID 120895075) has the molecular formula C17H23ClN4O3S and a molecular weight of 398.92 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
PubChem CID120895075
Molecular FormulaC17H23ClN4O3S
Molecular Weight398.92 g/mol
Exact Mass398.12
IUPAC Name1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1S(=O)(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C17H22N4O3S.ClH/c1-20-8-7-19-17(20)15-12-18-6-9-21(15)25(22,23)14-4-5-16-13(11-14)3-2-10-24-16;/h4-5,7-8,11,15,18H,2-3,6,9-10,12H2,1H3;1H
InChIKeyPNAHQJAPAHYOBU-UHFFFAOYSA-N
XLogP1.50
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)sulfonyl]-2-(1-methylimidazol-2-yl)piperazine
CID 120894426
1-(3,4-difluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894696
1-(4-ethylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895239
1-(3-bromo-4-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894630
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894875
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
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120912365
2-(1-methylimidazol-2-yl)-1-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine;hydrochloride
CID 120895131
1-[4-(2-methoxyethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894479
3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 120894798

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride (CID 120895075) is 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride is Cl.Cn1ccnc1C1CNCCN1S(=O)(=O)c1ccc2c(c1)CCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The InChIKey is PNAHQJAPAHYOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S.ClH/c1-20-8-7-19-17(20)15-12-18-6-9-21(15)25(22,23)14-4-5-16-13(11-14)3-2-10-24-16;/h4-5,7-8,11,15,18H,2-3,6,9-10,12H2,1H3;1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride has a molecular weight of 398.92 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride is sourced from PubChem (CID 120895075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).