3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride

C16H23ClN2O4S — CID 119473668

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCC1CNCCN1C(=O)CCS(=O)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C16H22N2O4S.ClH/c1-12-11-17-5-6-18(12)16(19)4-9-23(20)13-2-3-14-15(10-13)22-8-7-21-14;/h2-3,10,12,17H,4-9,11H2,1H3;1H
InChIKeyIUEBAJSREWGJEH-UHFFFAOYSA-N
MW374.89 g/mol
LogP1.20
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride (PubChem CID 119473668) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
PubChem CID119473668
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCC1CNCCN1C(=O)CCS(=O)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C16H22N2O4S.ClH/c1-12-11-17-5-6-18(12)16(19)4-9-23(20)13-2-3-14-15(10-13)22-8-7-21-14;/h2-3,10,12,17H,4-9,11H2,1H3;1H
InChIKeyIUEBAJSREWGJEH-UHFFFAOYSA-N
XLogP1.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119472207
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 127393117
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119390475
2-(dimethylamino)-1-(2-methylpiperazin-1-yl)ethanone
CID 79001882
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119630731
2,3-dihydro-1,4-benzodioxin-5-yl-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 71639484
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119473111
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 120506960
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 119471017
3-(dimethylamino)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 82755732
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 119479128
3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 95774740

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride (CID 119473668) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride is CC1CNCCN1C(=O)CCS(=O)c1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The InChIKey is IUEBAJSREWGJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S.ClH/c1-12-11-17-5-6-18(12)16(19)4-9-23(20)13-2-3-14-15(10-13)22-8-7-21-14;/h2-3,10,12,17H,4-9,11H2,1H3;1H.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride has a molecular weight of 374.89 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119473668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).