N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide

C11H17BrN2O4S3 — CID 21037030

IUPACN-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C11H17BrN2O4S3/c1-20(15,16)13-8-9-4-6-14(7-5-9)21(17,18)11-3-2-10(12)19-11/h2-3,9,13H,4-8H2,1H3
InChIKeyYJOSOYCWSTXEDX-UHFFFAOYSA-N
MW417.37 g/mol
LogP1.46
Rot. Bonds5

About N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide

N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide (PubChem CID 21037030) has the molecular formula C11H17BrN2O4S3 and a molecular weight of 417.37 g/mol. Its IUPAC name is N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide
PubChem CID21037030
Molecular FormulaC11H17BrN2O4S3
Molecular Weight417.37 g/mol
Exact Mass415.95
IUPAC NameN-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C11H17BrN2O4S3/c1-20(15,16)13-8-9-4-6-14(7-5-9)21(17,18)11-3-2-10(12)19-11/h2-3,9,13H,4-8H2,1H3
InChIKeyYJOSOYCWSTXEDX-UHFFFAOYSA-N
XLogP1.46
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide (CID 21037030) is N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
The InChIKey is YJOSOYCWSTXEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O4S3/c1-20(15,16)13-8-9-4-6-14(7-5-9)21(17,18)11-3-2-10(12)19-11/h2-3,9,13H,4-8H2,1H3.
What are the key properties of N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide?
N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 417.37 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 21037030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).