azepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone

C16H23BrN2O3S2 — CID 3242607

IUPACazepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCCCCC1
InChIInChI=1S/C16H23BrN2O3S2/c17-14-7-8-15(23-14)24(21,22)19-11-5-6-13(12-19)16(20)18-9-3-1-2-4-10-18/h7-8,13H,1-6,9-12H2
InChIKeyFATYVKUBSAPMRH-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.31
Rot. Bonds3

About azepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone

azepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone (PubChem CID 3242607) has the molecular formula C16H23BrN2O3S2 and a molecular weight of 435.41 g/mol. Its IUPAC name is azepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone
PubChem CID3242607
Molecular FormulaC16H23BrN2O3S2
Molecular Weight435.41 g/mol
Exact Mass434.03
IUPAC Nameazepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCCCCC1
InChIInChI=1S/C16H23BrN2O3S2/c17-14-7-8-15(23-14)24(21,22)19-11-5-6-13(12-19)16(20)18-9-3-1-2-4-10-18/h7-8,13H,1-6,9-12H2
InChIKeyFATYVKUBSAPMRH-UHFFFAOYSA-N
XLogP3.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone (CID 3242607) is azepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone is O=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is FATYVKUBSAPMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3S2/c17-14-7-8-15(23-14)24(21,22)19-11-5-6-13(12-19)16(20)18-9-3-1-2-4-10-18/h7-8,13H,1-6,9-12H2.
What are the key properties of azepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
azepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 435.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 3242607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).