1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine

C13H17BrN2O4S — CID 48944297

IUPAC1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cc3c(cc2Br)OCCO3)CC1
InChIInChI=1S/C13H17BrN2O4S/c1-15-2-4-16(5-3-15)21(17,18)13-9-12-11(8-10(13)14)19-6-7-20-12/h8-9H,2-7H2,1H3
InChIKeyGSPZPJMOZJATKR-UHFFFAOYSA-N
MW377.26 g/mol
LogP1.16
Rot. Bonds2

About 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine (PubChem CID 48944297) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine
PubChem CID48944297
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cc3c(cc2Br)OCCO3)CC1
InChIInChI=1S/C13H17BrN2O4S/c1-15-2-4-16(5-3-15)21(17,18)13-9-12-11(8-10(13)14)19-6-7-20-12/h8-9H,2-7H2,1H3
InChIKeyGSPZPJMOZJATKR-UHFFFAOYSA-N
XLogP1.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]morpholine
CID 48944322
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine
CID 119959015
(2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine
CID 124692066
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde
CID 110758889
1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
CID 90313403
1-[4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazin-1-yl]ethanone
CID 110758890
1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 2468104
1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 124685807
5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one
CID 71873704
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 122336539
1-(2,5-dibromophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 60640129
6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride
CID 119961825

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine?
The IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine (CID 48944297) is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine?
The canonical SMILES for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine is CN1CCN(S(=O)(=O)c2cc3c(cc2Br)OCCO3)CC1.
What is the InChIKey of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine?
The InChIKey is GSPZPJMOZJATKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-15-2-4-16(5-3-15)21(17,18)13-9-12-11(8-10(13)14)19-6-7-20-12/h8-9H,2-7H2,1H3.
What are the key properties of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine?
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine has a molecular weight of 377.26 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine is sourced from PubChem (CID 48944297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).