3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid

C14H15N3O4S — CID 58084374

IUPAC3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C14H15N3O4S/c1-8(2)22(20,21)10-5-3-9(4-6-10)11-7-16-13(15)12(17-11)14(18)19/h3-8H,1-2H3,(H2,15,16)(H,18,19)
InChIKeySJXUSUKJXDTFMC-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.61
Rot. Bonds4

About 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid

3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid (PubChem CID 58084374) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid
PubChem CID58084374
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C14H15N3O4S/c1-8(2)22(20,21)10-5-3-9(4-6-10)11-7-16-13(15)12(17-11)14(18)19/h3-8H,1-2H3,(H2,15,16)(H,18,19)
InChIKeySJXUSUKJXDTFMC-UHFFFAOYSA-N
XLogP1.61
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Amino-6-[4-[[2-(dimethylamino)-1-methylethyl]sulfonyl]phenyl]-N-phenyl-2-pyrazinecarboxamide
CID 52915004
3-amino-6-(4-(ethylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937556
3-amino-6-(4-(isopropylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937557
3-amino-N-phenyl-6-(4-(propylsulfonyl)phenyl)pyrazine-2-carboxamide
CID 52937558
3-amino-6-(4-(sec-butylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937559
3-amino-6-(4-((4-hydroxybutan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937660
2-[5-[3-Amino-6-(4-isopropylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 59472012
(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one
CID 121399769
(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one
CID 146258055
(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one
CID 146258057
3-Amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid
CID 90313440
3-amino-6-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide
CID 130229415

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid (CID 58084374) is 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.
What is the InChIKey of 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid?
The InChIKey is SJXUSUKJXDTFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-8(2)22(20,21)10-5-3-9(4-6-10)11-7-16-13(15)12(17-11)14(18)19/h3-8H,1-2H3,(H2,15,16)(H,18,19).
What are the key properties of 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid?
3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 1.61, 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-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 58084374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).