2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide

C20H30N4O7S — CID 4841265

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide
SMILESCCOCCCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H30N4O7S/c1-2-29-11-3-6-21-20(26)22-19(25)15-23-7-9-24(10-8-23)32(27,28)16-4-5-17-18(14-16)31-13-12-30-17/h4-5,14H,2-3,6-13,15H2,1H3,(H2,21,22,25,26)
InChIKeyZESORSCONAXRQJ-UHFFFAOYSA-N
MW470.55 g/mol
LogP0.02
Rot. Bonds9

About 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide (PubChem CID 4841265) has the molecular formula C20H30N4O7S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide
PubChem CID4841265
Molecular FormulaC20H30N4O7S
Molecular Weight470.55 g/mol
Exact Mass470.18
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide
SMILESCCOCCCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H30N4O7S/c1-2-29-11-3-6-21-20(26)22-19(25)15-23-7-9-24(10-8-23)32(27,28)16-4-5-17-18(14-16)31-13-12-30-17/h4-5,14H,2-3,6-13,15H2,1H3,(H2,21,22,25,26)
InChIKeyZESORSCONAXRQJ-UHFFFAOYSA-N
XLogP0.02
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-propylpiperazine
CID 2455954
2-[4-(3,4-Dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone
CID 3457818
2-[(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-methyl-amino]-N-(2-methoxy-ethyl)-acetamide
CID 649997
1-Cyclohexyl-3-[1-(2,3-dihydro-benzo[1,4]dioxine-6-sulfonyl)-piperidin-4-yl]-urea
CID 654292
N-cyclohexyl-4-[(3,4-dimethoxyphenyl)sulfonyl]-1-piperazinecarboxamide
CID 1247264
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
CID 2161120
1-(2,3-Dihydro-1,4-benzodioxine-6-sulfonyl)piperazine hydrochloride
CID 2758366
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylpiperazine-1-carboxamide
CID 4799112
N1-((3-((3,4-dimethoxyphenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-(3-morpholinopropyl)oxalamide
CID 16807567
N'-{[3-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-1,3-oxazinan-2-yl]methyl}-N-methylethanediamide
CID 16825588
1-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]hexan-1-one
CID 18083948
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methylpropyl)piperidine-4-carboxamide
CID 18105997

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide (CID 4841265) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide is CCOCCCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide?
The InChIKey is ZESORSCONAXRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O7S/c1-2-29-11-3-6-21-20(26)22-19(25)15-23-7-9-24(10-8-23)32(27,28)16-4-5-17-18(14-16)31-13-12-30-17/h4-5,14H,2-3,6-13,15H2,1H3,(H2,21,22,25,26).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide has a molecular weight of 470.55 g/mol, XLogP of 0.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-ethoxypropylcarbamoyl)acetamide is sourced from PubChem (CID 4841265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).