[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone

C16H23BrN2O3S2 — CID 22430616

IUPAC[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)CC1
InChIInChI=1S/C16H23BrN2O3S2/c1-12-6-9-18(10-7-12)16(20)13-3-2-8-19(11-13)24(21,22)15-5-4-14(17)23-15/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyMRTXFSZUKIATFA-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.17
Rot. Bonds3

About [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone

[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 22430616) has the molecular formula C16H23BrN2O3S2 and a molecular weight of 435.41 g/mol. Its IUPAC name is [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID22430616
Molecular FormulaC16H23BrN2O3S2
Molecular Weight435.41 g/mol
Exact Mass434.03
IUPAC Name[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)CC1
InChIInChI=1S/C16H23BrN2O3S2/c1-12-6-9-18(10-7-12)16(20)13-3-2-8-19(11-13)24(21,22)15-5-4-14(17)23-15/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyMRTXFSZUKIATFA-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone (CID 22430616) is [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)CC1.
What is the InChIKey of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is MRTXFSZUKIATFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3S2/c1-12-6-9-18(10-7-12)16(20)13-3-2-8-19(11-13)24(21,22)15-5-4-14(17)23-15/h4-5,12-13H,2-3,6-11H2,1H3.
What are the key properties of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 435.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 22430616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).