4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid

C20H27N5O6S — CID 146243076

IUPAC4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(-n2cc(CCCO)nc(N3CCN(C(=O)O)CC3)c2=O)cc1
InChIInChI=1S/C20H27N5O6S/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/h5-8,14,26H,3-4,9-13H2,1-2H3,(H,28,29)
InChIKeyZCJNYWPFLMKCJR-UHFFFAOYSA-N
MW465.53 g/mol
LogP0.21
Rot. Bonds7

About 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid

4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146243076) has the molecular formula C20H27N5O6S and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
PubChem CID146243076
Molecular FormulaC20H27N5O6S
Molecular Weight465.53 g/mol
Exact Mass465.17
IUPAC Name4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(-n2cc(CCCO)nc(N3CCN(C(=O)O)CC3)c2=O)cc1
InChIInChI=1S/C20H27N5O6S/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/h5-8,14,26H,3-4,9-13H2,1-2H3,(H,28,29)
InChIKeyZCJNYWPFLMKCJR-UHFFFAOYSA-N
XLogP0.21
TPSA136.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-Fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
CID 146243005
4-[4-(4-Fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243066
1-(4-Fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
CID 146251973
1-(4-Fluorophenyl)-5-(3-methoxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
CID 156284939
N-[4-[methyl-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]sulfamoyl]phenyl]acetamide
CID 41668820
N-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)-4-(6-oxo-2-propoxypyrimidin-1-yl)benzenesulfonamide
CID 142709743
5-(3-Hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 146242939
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid (CID 146243076) is 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid is CN(C)S(=O)(=O)c1ccc(-n2cc(CCCO)nc(N3CCN(C(=O)O)CC3)c2=O)cc1.
What is the InChIKey of 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is ZCJNYWPFLMKCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O6S/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/h5-8,14,26H,3-4,9-13H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 465.53 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146243076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).