N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide

C14H21BrN3O3S+ — CID 7457052

IUPACN-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
SMILESC[NH+]1CCN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)CC1
InChIInChI=1S/C14H20BrN3O3S/c1-16-7-9-17(10-8-16)14(19)11-18(22(2,20)21)13-5-3-12(15)4-6-13/h3-6H,7-11H2,1-2H3/p+1
InChIKeyMJTVMRMABCOTHJ-UHFFFAOYSA-O
MW391.31 g/mol
LogP-0.43
Rot. Bonds4

About N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide

N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide (PubChem CID 7457052) has the molecular formula C14H21BrN3O3S+ and a molecular weight of 391.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
PubChem CID7457052
Molecular FormulaC14H21BrN3O3S+
Molecular Weight391.31 g/mol
Exact Mass390.05
IUPAC NameN-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
SMILESC[NH+]1CCN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)CC1
InChIInChI=1S/C14H20BrN3O3S/c1-16-7-9-17(10-8-16)14(19)11-18(22(2,20)21)13-5-3-12(15)4-6-13/h3-6H,7-11H2,1-2H3/p+1
InChIKeyMJTVMRMABCOTHJ-UHFFFAOYSA-O
XLogP-0.43
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 1097974
N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
CID 6964825
N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
CID 2234575
N-(3,5-dichlorophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
CID 6964836
N-[4-(diethylamino)phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113156219
N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide
CID 113156241
N-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113156111
ethyl 2-(4-bromo-N-methylsulfonylanilino)acetate
CID 50890872
N,N-dimethyl-4-[methylsulfonyl-(2-oxo-2-piperidin-1-ylethyl)amino]benzamide
CID 30256695
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)methanesulfonamide
CID 2207186
N-(2-oxo-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 50946136
N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 764239

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide (CID 7457052) is N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide is C[NH+]1CCN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)CC1.
What is the InChIKey of N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide?
The InChIKey is MJTVMRMABCOTHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20BrN3O3S/c1-16-7-9-17(10-8-16)14(19)11-18(22(2,20)21)13-5-3-12(15)4-6-13/h3-6H,7-11H2,1-2H3/p+1.
What are the key properties of N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide?
N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide has a molecular weight of 391.31 g/mol, XLogP of -0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 7457052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).