N,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide

C21H32N6O3S — CID 153362983

IUPACN,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide
SMILESCNCCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C)CC2)n1
InChIInChI=1S/C21H32N6O3S/c1-22-11-5-6-17-16-27(18-7-9-19(10-8-18)31(29,30)24(2)3)21(28)20(23-17)26-14-12-25(4)13-15-26/h7-10,16,22H,5-6,11-15H2,1-4H3
InChIKeyIXDXXQAKTFYXDU-UHFFFAOYSA-N
MW448.59 g/mol
LogP0.39
Rot. Bonds8

About N,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide

N,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide (PubChem CID 153362983) has the molecular formula C21H32N6O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide
PubChem CID153362983
Molecular FormulaC21H32N6O3S
Molecular Weight448.59 g/mol
Exact Mass448.23
IUPAC NameN,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide
SMILESCNCCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C)CC2)n1
InChIInChI=1S/C21H32N6O3S/c1-22-11-5-6-17-16-27(18-7-9-19(10-8-18)31(29,30)24(2)3)21(28)20(23-17)26-14-12-25(4)13-15-26/h7-10,16,22H,5-6,11-15H2,1-4H3
InChIKeyIXDXXQAKTFYXDU-UHFFFAOYSA-N
XLogP0.39
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146251830
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146243000
4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146251858
4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243087
CID 159323141
CID 159323141
[(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium
CID 153362988
N,N-dimethyl-4-[4-(methylamino)piperidin-1-yl]benzenesulfonamide
CID 60807414
4-(dimethylsulfamoyl)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656823
1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146243082
4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile
CID 146251995
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide
CID 146274727
N-[4-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 1439115

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide (CID 153362983) is N,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide is CNCCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C)CC2)n1.
What is the InChIKey of N,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide?
The InChIKey is IXDXXQAKTFYXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3S/c1-22-11-5-6-17-16-27(18-7-9-19(10-8-18)31(29,30)24(2)3)21(28)20(23-17)26-14-12-25(4)13-15-26/h7-10,16,22H,5-6,11-15H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide?
N,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide has a molecular weight of 448.59 g/mol, XLogP of 0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-[3-(methylamino)propyl]-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 153362983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).