2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid

C11H9Cl2N3O6S — CID 22096990

IUPAC2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C11H9Cl2N3O6S/c1-23(21,22)16(3-6(17)18)9-7(13)4(12)2-5-8(9)15-11(20)10(19)14-5/h2H,3H2,1H3,(H,14,19)(H,15,20)(H,17,18)
InChIKeyYUHHWFRRCMUUPA-UHFFFAOYSA-N
MW382.18 g/mol
LogP0.37
Rot. Bonds4

About 2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid

2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid (PubChem CID 22096990) has the molecular formula C11H9Cl2N3O6S and a molecular weight of 382.18 g/mol. Its IUPAC name is 2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid
PubChem CID22096990
Molecular FormulaC11H9Cl2N3O6S
Molecular Weight382.18 g/mol
Exact Mass380.96
IUPAC Name2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C11H9Cl2N3O6S/c1-23(21,22)16(3-6(17)18)9-7(13)4(12)2-5-8(9)15-11(20)10(19)14-5/h2H,3H2,1H3,(H,14,19)(H,15,20)(H,17,18)
InChIKeyYUHHWFRRCMUUPA-UHFFFAOYSA-N
XLogP0.37
TPSA140.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.18
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-Chloro-7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid
CID 9863759
N-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-N-(2-hydroxyethyl)methanesulfonamide
CID 9842188
2-[(7-Chloro-6-methyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid
CID 9799046
N-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)acetamide
CID 10755760
N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-(2-hydroxypropyl)methanesulfonamide
CID 17878056
1-Carboxymethyl-6,7-dichloroquinoxaline-2,3(1h,4h)-dione
CID 19958555
N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-(3,3,3-trifluoropropyl)ethanesulfonamide
CID 23661726
N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-(3-hydroxypropyl)methanesulfonamide
CID 44443059
N-(3-fluorobenzyl)-N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methanesulfonamide
CID 44443062
N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-((tetrahydro-2H-pyran-2-yl)methyl)methanesulfonamide
CID 44443064
N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-((tetrahydrofuran-2-yl)methyl)methanesulfonamide
CID 44443065
N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-(2-(2-ethoxyethoxy)ethyl)methanesulfonamide
CID 44443066

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid?
The IUPAC name of 2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid (CID 22096990) is 2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid?
The canonical SMILES for 2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid is CS(=O)(=O)N(CC(=O)O)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid?
The InChIKey is YUHHWFRRCMUUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O6S/c1-23(21,22)16(3-6(17)18)9-7(13)4(12)2-5-8(9)15-11(20)10(19)14-5/h2H,3H2,1H3,(H,14,19)(H,15,20)(H,17,18).
What are the key properties of 2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid?
2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid has a molecular weight of 382.18 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-methylsulfonylamino]acetic acid is sourced from PubChem (CID 22096990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).