N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide

C17H25N3O5S — CID 21366839

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(CC(=O)N1CCN(C)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H25N3O5S/c1-3-26(22,23)20(13-17(21)19-8-6-18(2)7-9-19)14-4-5-15-16(12-14)25-11-10-24-15/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyIFBVXSRFUDRGOH-UHFFFAOYSA-N
MW383.47 g/mol
LogP0.39
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide (PubChem CID 21366839) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide
PubChem CID21366839
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(CC(=O)N1CCN(C)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H25N3O5S/c1-3-26(22,23)20(13-17(21)19-8-6-18(2)7-9-19)14-4-5-15-16(12-14)25-11-10-24-15/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyIFBVXSRFUDRGOH-UHFFFAOYSA-N
XLogP0.39
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide
CID 21173604
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113156552
N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30269535
N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
CID 2234575
N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide
CID 21173459
N-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 1085637
dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate
CID 21368262
N-(4-ethoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260329
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 21366786
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 21367699
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-pyridin-3-ylacetamide
CID 21173387
(2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100520581

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide (CID 21366839) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide is CCS(=O)(=O)N(CC(=O)N1CCN(C)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide?
The InChIKey is IFBVXSRFUDRGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-3-26(22,23)20(13-17(21)19-8-6-18(2)7-9-19)14-4-5-15-16(12-14)25-11-10-24-15/h4-5,12H,3,6-11,13H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide has a molecular weight of 383.47 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide is sourced from PubChem (CID 21366839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).