5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid

C16H20N4O4S — CID 122053304

IUPAC5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNc1cnc(C(=O)O)cn1
InChIInChI=1S/C16H20N4O4S/c1-11(2)20-25(23,24)10-13-6-4-3-5-12(13)7-18-15-9-17-14(8-19-15)16(21)22/h3-6,8-9,11,20H,7,10H2,1-2H3,(H,18,19)(H,21,22)
InChIKeySXCOTVPGJNGIGU-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.61
Rot. Bonds8

About 5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid

5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid (PubChem CID 122053304) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid
PubChem CID122053304
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNc1cnc(C(=O)O)cn1
InChIInChI=1S/C16H20N4O4S/c1-11(2)20-25(23,24)10-13-6-4-3-5-12(13)7-18-15-9-17-14(8-19-15)16(21)22/h3-6,8-9,11,20H,7,10H2,1-2H3,(H,18,19)(H,21,22)
InChIKeySXCOTVPGJNGIGU-UHFFFAOYSA-N
XLogP1.61
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid (CID 122053304) is 5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid is CC(C)NS(=O)(=O)Cc1ccccc1CNc1cnc(C(=O)O)cn1.
What is the InChIKey of 5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid?
The InChIKey is SXCOTVPGJNGIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-11(2)20-25(23,24)10-13-6-4-3-5-12(13)7-18-15-9-17-14(8-19-15)16(21)22/h3-6,8-9,11,20H,7,10H2,1-2H3,(H,18,19)(H,21,22).
What are the key properties of 5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid?
5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid has a molecular weight of 364.43 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122053304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).