N-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide

C22H25N5O4S — CID 23075727

IUPACN-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide
SMILESCCCCNC(=O)c1cnc(NS(=O)(=O)c2ccc(C)cc2)c(OCc2cccnc2)n1
InChIInChI=1S/C22H25N5O4S/c1-3-4-12-24-21(28)19-14-25-20(22(26-19)31-15-17-6-5-11-23-13-17)27-32(29,30)18-9-7-16(2)8-10-18/h5-11,13-14H,3-4,12,15H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyWZKONBNKDCXOFC-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.09
Rot. Bonds10

About N-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide

N-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide (PubChem CID 23075727) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide
PubChem CID23075727
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC NameN-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide
SMILESCCCCNC(=O)c1cnc(NS(=O)(=O)c2ccc(C)cc2)c(OCc2cccnc2)n1
InChIInChI=1S/C22H25N5O4S/c1-3-4-12-24-21(28)19-14-25-20(22(26-19)31-15-17-6-5-11-23-13-17)27-32(29,30)18-9-7-16(2)8-10-18/h5-11,13-14H,3-4,12,15H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyWZKONBNKDCXOFC-UHFFFAOYSA-N
XLogP3.09
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide (CID 23075727) is N-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide is CCCCNC(=O)c1cnc(NS(=O)(=O)c2ccc(C)cc2)c(OCc2cccnc2)n1.
What is the InChIKey of N-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide?
The InChIKey is WZKONBNKDCXOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-3-4-12-24-21(28)19-14-25-20(22(26-19)31-15-17-6-5-11-23-13-17)27-32(29,30)18-9-7-16(2)8-10-18/h5-11,13-14H,3-4,12,15H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide?
N-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(4-methylphenyl)sulfonylamino]-6-(pyridin-3-ylmethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 23075727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).