4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide

C15H21N3O5S — CID 110805106

IUPAC4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H21N3O5S/c1-16(2)24(20,21)18-7-5-17(6-8-18)15(19)10-12-3-4-13-14(9-12)23-11-22-13/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyFMKIXKAUTSAXSN-UHFFFAOYSA-N
MW355.42 g/mol
LogP-0.09
Rot. Bonds4

About 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 110805106) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID110805106
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H21N3O5S/c1-16(2)24(20,21)18-7-5-17(6-8-18)15(19)10-12-3-4-13-14(9-12)23-11-22-13/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyFMKIXKAUTSAXSN-UHFFFAOYSA-N
XLogP-0.09
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
N,N-dimethyl-4-[2-(2-methyl-1,3-benzoxazol-5-yl)acetyl]piperazine-1-sulfonamide
CID 110805132
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 26978756
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110802155
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
1-[2-(1,3-benzodioxol-5-yl)acetyl]-3-[(dimethylsulfamoylamino)methyl]piperidine
CID 72912279
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110817736

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 110805106) is 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is FMKIXKAUTSAXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-16(2)24(20,21)18-7-5-17(6-8-18)15(19)10-12-3-4-13-14(9-12)23-11-22-13/h3-4,9H,5-8,10-11H2,1-2H3.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 355.42 g/mol, XLogP of -0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 110805106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).