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

C14H19BrN2O4S — CID 124692066

IUPAC(2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine
SMILESC[C@@H]1C[C@@H](N)CCN1S(=O)(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H19BrN2O4S/c1-9-6-10(16)2-3-17(9)22(18,19)14-8-13-12(7-11(14)15)20-4-5-21-13/h7-10H,2-6,16H2,1H3/t9-,10+/m1/s1
InChIKeyWESYXKXCIUPVJY-ZJUUUORDSA-N
MW391.29 g/mol
LogP1.72
Rot. Bonds2

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

(2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine (PubChem CID 124692066) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is (2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine.

Molecular Properties

Compound Name(2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine
PubChem CID124692066
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Name(2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine
SMILESC[C@@H]1C[C@@H](N)CCN1S(=O)(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H19BrN2O4S/c1-9-6-10(16)2-3-17(9)22(18,19)14-8-13-12(7-11(14)15)20-4-5-21-13/h7-10H,2-6,16H2,1H3/t9-,10+/m1/s1
InChIKeyWESYXKXCIUPVJY-ZJUUUORDSA-N
XLogP1.72
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine with MolForge

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Related Compounds

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine
CID 119959015
(2R,4S)-1-(4-bromo-2,5-dimethylphenyl)sulfonyl-2-methylpiperidin-4-amine
CID 125420055
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine
CID 48944297
1-(5-chloro-2-methylphenyl)sulfonyl-2-methylpiperidin-4-amine
CID 115312528
1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidin-4-amine
CID 115312553
1-(4-chloro-2-methylphenyl)sulfonyl-2-methylpiperidin-4-amine
CID 115312471
methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate
CID 115312587
1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 124685807
2-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-amine
CID 115312556
2-methyl-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-amine
CID 115312594
(2R,4S)-2-methyl-1-(2-phenylphenyl)sulfonylpiperidin-4-amine
CID 124692060
4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]morpholine
CID 48944322

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine?
The IUPAC name of (2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine (CID 124692066) is (2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine.
What is the SMILES notation for (2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine?
The canonical SMILES for (2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine is C[C@@H]1C[C@@H](N)CCN1S(=O)(=O)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of (2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine?
The InChIKey is WESYXKXCIUPVJY-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-9-6-10(16)2-3-17(9)22(18,19)14-8-13-12(7-11(14)15)20-4-5-21-13/h7-10H,2-6,16H2,1H3/t9-,10+/m1/s1.
What are the key properties of (2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine?
(2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine has a molecular weight of 391.29 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-2-methylpiperidin-4-amine is sourced from PubChem (CID 124692066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).