tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate

C24H35N5O6S — CID 146251934

IUPACtert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(-n2cc(CCCO)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2=O)cc1
InChIInChI=1S/C24H35N5O6S/c1-24(2,3)35-23(32)28-14-12-27(13-15-28)21-22(31)29(17-18(25-21)7-6-16-30)19-8-10-20(11-9-19)36(33,34)26(4)5/h8-11,17,30H,6-7,12-16H2,1-5H3
InChIKeyHEHORPLTIXQJSW-UHFFFAOYSA-N
MW521.64 g/mol
LogP1.46
Rot. Bonds7

About tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 146251934) has the molecular formula C24H35N5O6S and a molecular weight of 521.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
PubChem CID146251934
Molecular FormulaC24H35N5O6S
Molecular Weight521.64 g/mol
Exact Mass521.23
IUPAC Nametert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(-n2cc(CCCO)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2=O)cc1
InChIInChI=1S/C24H35N5O6S/c1-24(2,3)35-23(32)28-14-12-27(13-15-28)21-22(31)29(17-18(25-21)7-6-16-30)19-8-10-20(11-9-19)36(33,34)26(4)5/h8-11,17,30H,6-7,12-16H2,1-5H3
InChIKeyHEHORPLTIXQJSW-UHFFFAOYSA-N
XLogP1.46
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate (CID 146251934) is tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate is CN(C)S(=O)(=O)c1ccc(-n2cc(CCCO)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2=O)cc1.
What is the InChIKey of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is HEHORPLTIXQJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O6S/c1-24(2,3)35-23(32)28-14-12-27(13-15-28)21-22(31)29(17-18(25-21)7-6-16-30)19-8-10-20(11-9-19)36(33,34)26(4)5/h8-11,17,30H,6-7,12-16H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 521.64 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146251934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).