1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine

C19H27BrN2O3S — CID 118308401

IUPAC1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine
SMILESCC1CCN(C2CCN(S(=O)(=O)c3cc(Br)cc4c3OCC4)CC2)CC1
InChIInChI=1S/C19H27BrN2O3S/c1-14-2-7-21(8-3-14)17-4-9-22(10-5-17)26(23,24)18-13-16(20)12-15-6-11-25-19(15)18/h12-14,17H,2-11H2,1H3
InChIKeyBYHFTUFFXWDGEN-UHFFFAOYSA-N
MW443.41 g/mol
LogP3.27
Rot. Bonds3

About 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine

1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine (PubChem CID 118308401) has the molecular formula C19H27BrN2O3S and a molecular weight of 443.41 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine
PubChem CID118308401
Molecular FormulaC19H27BrN2O3S
Molecular Weight443.41 g/mol
Exact Mass442.09
IUPAC Name1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine
SMILESCC1CCN(C2CCN(S(=O)(=O)c3cc(Br)cc4c3OCC4)CC2)CC1
InChIInChI=1S/C19H27BrN2O3S/c1-14-2-7-21(8-3-14)17-4-9-22(10-5-17)26(23,24)18-13-16(20)12-15-6-11-25-19(15)18/h12-14,17H,2-11H2,1H3
InChIKeyBYHFTUFFXWDGEN-UHFFFAOYSA-N
XLogP3.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine?
The IUPAC name of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine (CID 118308401) is 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine.
What is the SMILES notation for 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine?
The canonical SMILES for 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine is CC1CCN(C2CCN(S(=O)(=O)c3cc(Br)cc4c3OCC4)CC2)CC1.
What is the InChIKey of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine?
The InChIKey is BYHFTUFFXWDGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O3S/c1-14-2-7-21(8-3-14)17-4-9-22(10-5-17)26(23,24)18-13-16(20)12-15-6-11-25-19(15)18/h12-14,17H,2-11H2,1H3.
What are the key properties of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine?
1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine has a molecular weight of 443.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]-4-methylpiperidine is sourced from PubChem (CID 118308401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).