N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide

C19H26N3O3S2+ — CID 9167729

IUPACN-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
SMILESCc1cccc(C[NH+]2CCN(C(=O)CN(C)S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C19H25N3O3S2/c1-16-5-3-6-17(13-16)14-21-8-10-22(11-9-21)18(23)15-20(2)27(24,25)19-7-4-12-26-19/h3-7,12-13H,8-11,14-15H2,1-2H3/p+1
InChIKeySYIHHZJGLKIELZ-UHFFFAOYSA-O
MW408.57 g/mol
LogP0.60
Rot. Bonds6

About N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide

N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide (PubChem CID 9167729) has the molecular formula C19H26N3O3S2+ and a molecular weight of 408.57 g/mol. Its IUPAC name is N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
PubChem CID9167729
Molecular FormulaC19H26N3O3S2+
Molecular Weight408.57 g/mol
Exact Mass408.14
IUPAC NameN-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
SMILESCc1cccc(C[NH+]2CCN(C(=O)CN(C)S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C19H25N3O3S2/c1-16-5-3-6-17(13-16)14-21-8-10-22(11-9-21)18(23)15-20(2)27(24,25)19-7-4-12-26-19/h3-7,12-13H,8-11,14-15H2,1-2H3/p+1
InChIKeySYIHHZJGLKIELZ-UHFFFAOYSA-O
XLogP0.60
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9167772
4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9237931
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 55586201
N-[2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 32771155
N-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 63105109
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 6963153
N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 55747131
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9105671
N-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 55483623
(3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9167076
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
The IUPAC name of N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide (CID 9167729) is N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide is Cc1cccc(C[NH+]2CCN(C(=O)CN(C)S(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
The InChIKey is SYIHHZJGLKIELZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N3O3S2/c1-16-5-3-6-17(13-16)14-21-8-10-22(11-9-21)18(23)15-20(2)27(24,25)19-7-4-12-26-19/h3-7,12-13H,8-11,14-15H2,1-2H3/p+1.
What are the key properties of N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide?
N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide has a molecular weight of 408.57 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 9167729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).