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

C19H30N3O5S+ — CID 8747980

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)C[NH+]1CCN(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)/p+1
InChIKeyQMECPELKIHBMTQ-UHFFFAOYSA-O
MW412.53 g/mol
LogP-0.49
Rot. Bonds7

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

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide (PubChem CID 8747980) has the molecular formula C19H30N3O5S+ and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
PubChem CID8747980
Molecular FormulaC19H30N3O5S+
Molecular Weight412.53 g/mol
Exact Mass412.19
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)C[NH+]1CCN(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)/p+1
InChIKeyQMECPELKIHBMTQ-UHFFFAOYSA-O
XLogP-0.49
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8747981
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2107445
N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443914
N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2126105
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9493245
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 9443868
N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742721
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8771343
(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8688934
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 8688834
(2R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8688920
N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2397612

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide (CID 8747980) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is QMECPELKIHBMTQ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 412.53 g/mol, XLogP of -0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 8747980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).