3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide

C21H22N4O3S — CID 52937659

IUPAC3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide
SMILESCC(C)(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O3S/c1-21(2,3)29(27,28)16-11-9-14(10-12-16)17-13-23-19(22)18(25-17)20(26)24-15-7-5-4-6-8-15/h4-13H,1-3H3,(H2,22,23)(H,24,26)
InChIKeyPOUGLMSADRXIGI-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.55
Rot. Bonds4

About 3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide

3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide (PubChem CID 52937659) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide
PubChem CID52937659
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide
SMILESCC(C)(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O3S/c1-21(2,3)29(27,28)16-11-9-14(10-12-16)17-13-23-19(22)18(25-17)20(26)24-15-7-5-4-6-8-15/h4-13H,1-3H3,(H2,22,23)(H,24,26)
InChIKeyPOUGLMSADRXIGI-UHFFFAOYSA-N
XLogP3.55
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide (CID 52937659) is 3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide is CC(C)(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1.
What is the InChIKey of 3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide?
The InChIKey is POUGLMSADRXIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-21(2,3)29(27,28)16-11-9-14(10-12-16)17-13-23-19(22)18(25-17)20(26)24-15-7-5-4-6-8-15/h4-13H,1-3H3,(H2,22,23)(H,24,26).
What are the key properties of 3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide?
3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-tert-butylsulfonylphenyl)-N-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 52937659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).