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

C17H25BrN2O3S2 — CID 22430622

IUPAC[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)C1
InChIInChI=1S/C17H25BrN2O3S2/c1-12-8-13(2)10-19(9-12)17(21)14-4-3-7-20(11-14)25(22,23)16-6-5-15(18)24-16/h5-6,12-14H,3-4,7-11H2,1-2H3
InChIKeySKTKOJXNUHBLTL-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.42
Rot. Bonds3

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

[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone (PubChem CID 22430622) has the molecular formula C17H25BrN2O3S2 and a molecular weight of 449.44 g/mol. Its IUPAC name is [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone
PubChem CID22430622
Molecular FormulaC17H25BrN2O3S2
Molecular Weight449.44 g/mol
Exact Mass448.05
IUPAC Name[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)C1
InChIInChI=1S/C17H25BrN2O3S2/c1-12-8-13(2)10-19(9-12)17(21)14-4-3-7-20(11-14)25(22,23)16-6-5-15(18)24-16/h5-6,12-14H,3-4,7-11H2,1-2H3
InChIKeySKTKOJXNUHBLTL-UHFFFAOYSA-N
XLogP3.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.42
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]-(3,5-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone (CID 22430622) is [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone is CC1CC(C)CN(C(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)C1.
What is the InChIKey of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
The InChIKey is SKTKOJXNUHBLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3S2/c1-12-8-13(2)10-19(9-12)17(21)14-4-3-7-20(11-14)25(22,23)16-6-5-15(18)24-16/h5-6,12-14H,3-4,7-11H2,1-2H3.
What are the key properties of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone has a molecular weight of 449.44 g/mol, XLogP of 3.42, 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]-(3,5-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 22430622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).