N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide

C13H20BrN3O3S2 — CID 55606435

IUPACN-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCN(CC(=O)N1CCN(Cc2ccc(Br)s2)CC1)S(C)(=O)=O
InChIInChI=1S/C13H20BrN3O3S2/c1-15(22(2,19)20)10-13(18)17-7-5-16(6-8-17)9-11-3-4-12(14)21-11/h3-4H,5-10H2,1-2H3
InChIKeyXWAHOXWIRIUVDS-UHFFFAOYSA-N
MW410.36 g/mol
LogP1.05
Rot. Bonds5

About N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide

N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide (PubChem CID 55606435) has the molecular formula C13H20BrN3O3S2 and a molecular weight of 410.36 g/mol. Its IUPAC name is N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
PubChem CID55606435
Molecular FormulaC13H20BrN3O3S2
Molecular Weight410.36 g/mol
Exact Mass409.01
IUPAC NameN-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCN(CC(=O)N1CCN(Cc2ccc(Br)s2)CC1)S(C)(=O)=O
InChIInChI=1S/C13H20BrN3O3S2/c1-15(22(2,19)20)10-13(18)17-7-5-16(6-8-17)9-11-3-4-12(14)21-11/h3-4H,5-10H2,1-2H3
InChIKeyXWAHOXWIRIUVDS-UHFFFAOYSA-N
XLogP1.05
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 55359604
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51177009
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 78808845
2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804583
(1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832814
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 134049380
3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 112838759
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677217
2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 55361410
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 78788998

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide (CID 55606435) is N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide is CN(CC(=O)N1CCN(Cc2ccc(Br)s2)CC1)S(C)(=O)=O.
What is the InChIKey of N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
The InChIKey is XWAHOXWIRIUVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3S2/c1-15(22(2,19)20)10-13(18)17-7-5-16(6-8-17)9-11-3-4-12(14)21-11/h3-4H,5-10H2,1-2H3.
What are the key properties of N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide has a molecular weight of 410.36 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 55606435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).