N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide

C21H21N5O5S — CID 20858668

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21N5O5S/c1-13-18(19(27)26(25(13)4)14-8-6-5-7-9-14)22-32(30,31)15-10-11-16-17(12-15)24(3)21(29)20(28)23(16)2/h5-12,22H,1-4H3
InChIKeyOIPHMTRAIQRLLB-UHFFFAOYSA-N
MW455.50 g/mol
LogP0.84
Rot. Bonds4

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide (PubChem CID 20858668) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
PubChem CID20858668
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21N5O5S/c1-13-18(19(27)26(25(13)4)14-8-6-5-7-9-14)22-32(30,31)15-10-11-16-17(12-15)24(3)21(29)20(28)23(16)2/h5-12,22H,1-4H3
InChIKeyOIPHMTRAIQRLLB-UHFFFAOYSA-N
XLogP0.84
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoro-3-methylbenzenesulfonamide
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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxofluorene-2-sulfonamide
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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9H-fluorene-2-sulfonamide
CID 3128176
2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate
CID 54703910
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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723450
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729480
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide (CID 20858668) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide is Cc1c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The InChIKey is OIPHMTRAIQRLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-13-18(19(27)26(25(13)4)14-8-6-5-7-9-14)22-32(30,31)15-10-11-16-17(12-15)24(3)21(29)20(28)23(16)2/h5-12,22H,1-4H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide has a molecular weight of 455.50 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide is sourced from PubChem (CID 20858668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).