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

C13H17BrN2O4S — CID 119959015

IUPAC1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine
SMILESNC1CCN(S(=O)(=O)c2cc3c(cc2Br)OCCO3)CC1
InChIInChI=1S/C13H17BrN2O4S/c14-10-7-11-12(20-6-5-19-11)8-13(10)21(17,18)16-3-1-9(15)2-4-16/h7-9H,1-6,15H2
InChIKeyFRXGUGYNPRNPDS-UHFFFAOYSA-N
MW377.26 g/mol
LogP1.33
Rot. Bonds2

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

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine (PubChem CID 119959015) 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]piperidin-4-amine.

Molecular Properties

Compound Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine
PubChem CID119959015
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine
SMILESNC1CCN(S(=O)(=O)c2cc3c(cc2Br)OCCO3)CC1
InChIInChI=1S/C13H17BrN2O4S/c14-10-7-11-12(20-6-5-19-11)8-13(10)21(17,18)16-3-1-9(15)2-4-16/h7-9H,1-6,15H2
InChIKeyFRXGUGYNPRNPDS-UHFFFAOYSA-N
XLogP1.33
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
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]-4-methylpiperazine
CID 48944297
(2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine
CID 124692066
(3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride
CID 119962543
1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine
CID 120998706
1-(5-bromo-2-chlorophenyl)sulfonylpiperidin-4-amine
CID 119959333
1-(4-bromo-2-methylphenyl)sulfonylpiperidin-4-amine
CID 120705873
1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-amine
CID 120705916
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-amine
CID 43556396
1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959404
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride
CID 119959036
1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 119977842

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine?
The IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine (CID 119959015) is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine.
What is the SMILES notation for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine?
The canonical SMILES for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine is NC1CCN(S(=O)(=O)c2cc3c(cc2Br)OCCO3)CC1.
What is the InChIKey of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine?
The InChIKey is FRXGUGYNPRNPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c14-10-7-11-12(20-6-5-19-11)8-13(10)21(17,18)16-3-1-9(15)2-4-16/h7-9H,1-6,15H2.
What are the key properties of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine?
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine has a molecular weight of 377.26 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 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]piperidin-4-amine is sourced from PubChem (CID 119959015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).