2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid

C28H22F2N6O5S — CID 21250505

IUPAC2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(F)(F)c2nc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=O)cc1
InChIInChI=1S/C28H22F2N6O5S/c1-35-21-12-11-19(36(15-23(37)38)42(40,41)22-6-2-4-16-5-3-13-33-24(16)22)14-20(21)34-25(27(35)39)28(29,30)18-9-7-17(8-10-18)26(31)32/h2-14H,15H2,1H3,(H3,31,32)(H,37,38)
InChIKeyIZNKPGNKXYGPPY-UHFFFAOYSA-N
MW592.58 g/mol
LogP3.19
Rot. Bonds8

About 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid

2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid (PubChem CID 21250505) has the molecular formula C28H22F2N6O5S and a molecular weight of 592.58 g/mol. Its IUPAC name is 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
PubChem CID21250505
Molecular FormulaC28H22F2N6O5S
Molecular Weight592.58 g/mol
Exact Mass592.13
IUPAC Name2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(F)(F)c2nc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=O)cc1
InChIInChI=1S/C28H22F2N6O5S/c1-35-21-12-11-19(36(15-23(37)38)42(40,41)22-6-2-4-16-5-3-13-33-24(16)22)14-20(21)34-25(27(35)39)28(29,30)18-9-7-17(8-10-18)26(31)32/h2-14H,15H2,1H3,(H3,31,32)(H,37,38)
InChIKeyIZNKPGNKXYGPPY-UHFFFAOYSA-N
XLogP3.19
TPSA172.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.58
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The IUPAC name of 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid (CID 21250505) is 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid is [H]/N=C(\N)c1ccc(C(F)(F)c2nc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=O)cc1.
What is the InChIKey of 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The InChIKey is IZNKPGNKXYGPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O5S/c1-35-21-12-11-19(36(15-23(37)38)42(40,41)22-6-2-4-16-5-3-13-33-24(16)22)14-20(21)34-25(27(35)39)28(29,30)18-9-7-17(8-10-18)26(31)32/h2-14H,15H2,1H3,(H3,31,32)(H,37,38).
What are the key properties of 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid?
2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid has a molecular weight of 592.58 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid is sourced from PubChem (CID 21250505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).