3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid

C19H16FN5O5S — CID 166696484

IUPAC3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid
SMILESNc1ccc(S(=O)(=O)NC(=O)Cc2ccc(-c3cnc(N)c(C(=O)O)n3)cc2)c(F)c1
InChIInChI=1S/C19H16FN5O5S/c20-13-8-12(21)5-6-15(13)31(29,30)25-16(26)7-10-1-3-11(4-2-10)14-9-23-18(22)17(24-14)19(27)28/h1-6,8-9H,7,21H2,(H2,22,23)(H,25,26)(H,27,28)
InChIKeyPOASVQMZEYDQNC-UHFFFAOYSA-N
MW445.43 g/mol
LogP1.19
Rot. Bonds6

About 3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid

3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid (PubChem CID 166696484) has the molecular formula C19H16FN5O5S and a molecular weight of 445.43 g/mol. Its IUPAC name is 3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid
PubChem CID166696484
Molecular FormulaC19H16FN5O5S
Molecular Weight445.43 g/mol
Exact Mass445.09
IUPAC Name3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid
SMILESNc1ccc(S(=O)(=O)NC(=O)Cc2ccc(-c3cnc(N)c(C(=O)O)n3)cc2)c(F)c1
InChIInChI=1S/C19H16FN5O5S/c20-13-8-12(21)5-6-15(13)31(29,30)25-16(26)7-10-1-3-11(4-2-10)14-9-23-18(22)17(24-14)19(27)28/h1-6,8-9H,7,21H2,(H2,22,23)(H,25,26)(H,27,28)
InChIKeyPOASVQMZEYDQNC-UHFFFAOYSA-N
XLogP1.19
TPSA178.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid (CID 166696484) is 3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid is Nc1ccc(S(=O)(=O)NC(=O)Cc2ccc(-c3cnc(N)c(C(=O)O)n3)cc2)c(F)c1.
What is the InChIKey of 3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid?
The InChIKey is POASVQMZEYDQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O5S/c20-13-8-12(21)5-6-15(13)31(29,30)25-16(26)7-10-1-3-11(4-2-10)14-9-23-18(22)17(24-14)19(27)28/h1-6,8-9H,7,21H2,(H2,22,23)(H,25,26)(H,27,28).
What are the key properties of 3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid?
3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid has a molecular weight of 445.43 g/mol, XLogP of 1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 166696484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).