1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine

C13H17BrF2N2O2S — CID 61206419

IUPAC1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCCN(S(=O)(=O)c2c(F)cc(F)cc2Br)C1
InChIInChI=1S/C13H17BrF2N2O2S/c1-17-7-9-3-2-4-18(8-9)21(19,20)13-11(14)5-10(15)6-12(13)16/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyVTVVDAIRURCSIA-UHFFFAOYSA-N
MW383.26 g/mol
LogP2.35
Rot. Bonds4

About 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine

1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine (PubChem CID 61206419) has the molecular formula C13H17BrF2N2O2S and a molecular weight of 383.26 g/mol. Its IUPAC name is 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
PubChem CID61206419
Molecular FormulaC13H17BrF2N2O2S
Molecular Weight383.26 g/mol
Exact Mass382.02
IUPAC Name1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCCN(S(=O)(=O)c2c(F)cc(F)cc2Br)C1
InChIInChI=1S/C13H17BrF2N2O2S/c1-17-7-9-3-2-4-18(8-9)21(19,20)13-11(14)5-10(15)6-12(13)16/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyVTVVDAIRURCSIA-UHFFFAOYSA-N
XLogP2.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine (CID 61206419) is 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine is CNCC1CCCN(S(=O)(=O)c2c(F)cc(F)cc2Br)C1.
What is the InChIKey of 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The InChIKey is VTVVDAIRURCSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2O2S/c1-17-7-9-3-2-4-18(8-9)21(19,20)13-11(14)5-10(15)6-12(13)16/h5-6,9,17H,2-4,7-8H2,1H3.
What are the key properties of 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine has a molecular weight of 383.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 61206419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).