4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid

C20H25N5O6S — CID 146243085

IUPAC4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(-n2cc(CCC=O)nc(N3CCN(C(=O)O)CC3)c2=O)cc1
InChIInChI=1S/C20H25N5O6S/c1-22(2)32(30,31)17-7-5-16(6-8-17)25-14-15(4-3-13-26)21-18(19(25)27)23-9-11-24(12-10-23)20(28)29/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,28,29)
InChIKeyQWGNXDPVYOZYOX-UHFFFAOYSA-N
MW463.52 g/mol
LogP0.41
Rot. Bonds7

About 4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid

4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146243085) has the molecular formula C20H25N5O6S and a molecular weight of 463.52 g/mol. Its IUPAC name is 4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid
PubChem CID146243085
Molecular FormulaC20H25N5O6S
Molecular Weight463.52 g/mol
Exact Mass463.15
IUPAC Name4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(-n2cc(CCC=O)nc(N3CCN(C(=O)O)CC3)c2=O)cc1
InChIInChI=1S/C20H25N5O6S/c1-22(2)32(30,31)17-7-5-16(6-8-17)25-14-15(4-3-13-26)21-18(19(25)27)23-9-11-24(12-10-23)20(28)29/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,28,29)
InChIKeyQWGNXDPVYOZYOX-UHFFFAOYSA-N
XLogP0.41
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-Fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146242973
4-[4-(4-Fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243047
N-[4-[methyl-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfamoyl]phenyl]acetamide
CID 41668820
Ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242951
4-[4-[4-(Dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242963
4-[5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146242989
(E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
CID 146242999
N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzenesulfonamide
CID 146243050
4-[4-[4-(Dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243076
4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243087
Tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251815
tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251816

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid (CID 146243085) is 4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid is CN(C)S(=O)(=O)c1ccc(-n2cc(CCC=O)nc(N3CCN(C(=O)O)CC3)c2=O)cc1.
What is the InChIKey of 4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is QWGNXDPVYOZYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6S/c1-22(2)32(30,31)17-7-5-16(6-8-17)25-14-15(4-3-13-26)21-18(19(25)27)23-9-11-24(12-10-23)20(28)29/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid?
4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 463.52 g/mol, XLogP of 0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146243085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).