N-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid

C20H19F3N4O6S — CID 155964127

IUPACN-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNC1CCC(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4O4S.C2HF3O2/c19-13-6-8-14(12-4-2-1-3-11(12)13)22-27(25,26)10-5-7-15-16(9-10)21-18(24)17(23)20-15;3-2(4,5)1(6)7/h1-5,7,9,13-14,22H,6,8,19H2,(H,20,23)(H,21,24);(H,6,7)
InChIKeyREPIUBOYLSIBEA-UHFFFAOYSA-N
MW500.46 g/mol
LogP1.66
Rot. Bonds3

About N-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid

N-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155964127) has the molecular formula C20H19F3N4O6S and a molecular weight of 500.46 g/mol. Its IUPAC name is N-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155964127
Molecular FormulaC20H19F3N4O6S
Molecular Weight500.46 g/mol
Exact Mass500.10
IUPAC NameN-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNC1CCC(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4O4S.C2HF3O2/c19-13-6-8-14(12-4-2-1-3-11(12)13)22-27(25,26)10-5-7-15-16(9-10)21-18(24)17(23)20-15;3-2(4,5)1(6)7/h1-5,7,9,13-14,22H,6,8,19H2,(H,20,23)(H,21,24);(H,6,7)
InChIKeyREPIUBOYLSIBEA-UHFFFAOYSA-N
XLogP1.66
TPSA175.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid (CID 155964127) is N-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid is NC1CCC(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is REPIUBOYLSIBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S.C2HF3O2/c19-13-6-8-14(12-4-2-1-3-11(12)13)22-27(25,26)10-5-7-15-16(9-10)21-18(24)17(23)20-15;3-2(4,5)1(6)7/h1-5,7,9,13-14,22H,6,8,19H2,(H,20,23)(H,21,24);(H,6,7).
What are the key properties of N-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid?
N-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 500.46 g/mol, XLogP of 1.66, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155964127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).