3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide

C21H22N4O4S — CID 52937660

IUPAC3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide
SMILESCC(CCO)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O4S/c1-14(11-12-26)30(28,29)17-9-7-15(8-10-17)18-13-23-20(22)19(25-18)21(27)24-16-5-3-2-4-6-16/h2-10,13-14,26H,11-12H2,1H3,(H2,22,23)(H,24,27)
InChIKeyIWDMLSJSCLVQLN-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.52
Rot. Bonds7

About 3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide

3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide (PubChem CID 52937660) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide
PubChem CID52937660
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide
SMILESCC(CCO)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O4S/c1-14(11-12-26)30(28,29)17-9-7-15(8-10-17)18-13-23-20(22)19(25-18)21(27)24-16-5-3-2-4-6-16/h2-10,13-14,26H,11-12H2,1H3,(H2,22,23)(H,24,27)
InChIKeyIWDMLSJSCLVQLN-UHFFFAOYSA-N
XLogP2.52
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide (CID 52937660) is 3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide is CC(CCO)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1.
What is the InChIKey of 3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide?
The InChIKey is IWDMLSJSCLVQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-14(11-12-26)30(28,29)17-9-7-15(8-10-17)18-13-23-20(22)19(25-18)21(27)24-16-5-3-2-4-6-16/h2-10,13-14,26H,11-12H2,1H3,(H2,22,23)(H,24,27).
What are the key properties of 3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide?
3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-N-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 52937660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).