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

C19H29N3O5S — CID 8747981

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H29N3O5S/c1-15(2)5-6-20-19(23)14-21-7-9-22(10-8-21)28(24,25)16-3-4-17-18(13-16)27-12-11-26-17/h3-4,13,15H,5-12,14H2,1-2H3,(H,20,23)
InChIKeyQMECPELKIHBMTQ-UHFFFAOYSA-N
MW411.52 g/mol
LogP0.93
Rot. Bonds7

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

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide (PubChem CID 8747981) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
PubChem CID8747981
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H29N3O5S/c1-15(2)5-6-20-19(23)14-21-7-9-22(10-8-21)28(24,25)16-3-4-17-18(13-16)27-12-11-26-17/h3-4,13,15H,5-12,14H2,1-2H3,(H,20,23)
InChIKeyQMECPELKIHBMTQ-UHFFFAOYSA-N
XLogP0.93
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8747980
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 9258084
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16593473
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
CID 2161120
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 8758035
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 5152111
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 119135082
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9493245
N-(3-methylbutyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747794
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 9443869
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 41202197

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide (CID 8747981) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=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-methylbutyl)acetamide?
The InChIKey is QMECPELKIHBMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-15(2)5-6-20-19(23)14-21-7-9-22(10-8-21)28(24,25)16-3-4-17-18(13-16)27-12-11-26-17/h3-4,13,15H,5-12,14H2,1-2H3,(H,20,23).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 411.52 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylbutyl)acetamide is sourced from PubChem (CID 8747981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).