3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide

C25H31N5O7S — CID 121276271

IUPAC3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide
SMILESCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccc(COCCOCCOCCO)c3)n2)cc1
InChIInChI=1S/C25H31N5O7S/c1-27-38(33,34)21-7-5-19(6-8-21)22-16-28-24(26)23(30-22)25(32)29-20-4-2-3-18(15-20)17-37-14-13-36-12-11-35-10-9-31/h2-8,15-16,27,31H,9-14,17H2,1H3,(H2,26,28)(H,29,32)
InChIKeyMKYVSASPJNNATD-UHFFFAOYSA-N
MW545.62 g/mol
LogP1.43
Rot. Bonds15

About 3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide

3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide (PubChem CID 121276271) has the molecular formula C25H31N5O7S and a molecular weight of 545.62 g/mol. Its IUPAC name is 3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide
PubChem CID121276271
Molecular FormulaC25H31N5O7S
Molecular Weight545.62 g/mol
Exact Mass545.19
IUPAC Name3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide
SMILESCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccc(COCCOCCOCCO)c3)n2)cc1
InChIInChI=1S/C25H31N5O7S/c1-27-38(33,34)21-7-5-19(6-8-21)22-16-28-24(26)23(30-22)25(32)29-20-4-2-3-18(15-20)17-37-14-13-36-12-11-35-10-9-31/h2-8,15-16,27,31H,9-14,17H2,1H3,(H2,26,28)(H,29,32)
InChIKeyMKYVSASPJNNATD-UHFFFAOYSA-N
XLogP1.43
TPSA174.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide (CID 121276271) is 3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide is CNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccc(COCCOCCOCCO)c3)n2)cc1.
What is the InChIKey of 3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is MKYVSASPJNNATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O7S/c1-27-38(33,34)21-7-5-19(6-8-21)22-16-28-24(26)23(30-22)25(32)29-20-4-2-3-18(15-20)17-37-14-13-36-12-11-35-10-9-31/h2-8,15-16,27,31H,9-14,17H2,1H3,(H2,26,28)(H,29,32).
What are the key properties of 3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide?
3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 1.43, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-6-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 121276271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).