N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

C21H19N3O4S2 — CID 167306341

IUPACN-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cc(C)c(-c2cccs2)c(C)c1
InChIInChI=1S/C21H19N3O4S2/c1-11-9-15-16(23-21(26)20(25)22-15)10-18(11)30(27,28)24-14-7-12(2)19(13(3)8-14)17-5-4-6-29-17/h4-10,24H,1-3H3,(H,22,25)(H,23,26)
InChIKeyKKXIXJVJGXRPRD-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.67
Rot. Bonds4

About N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 167306341) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID167306341
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC NameN-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cc(C)c(-c2cccs2)c(C)c1
InChIInChI=1S/C21H19N3O4S2/c1-11-9-15-16(23-21(26)20(25)22-15)10-18(11)30(27,28)24-14-7-12(2)19(13(3)8-14)17-5-4-6-29-17/h4-10,24H,1-3H3,(H,22,25)(H,23,26)
InChIKeyKKXIXJVJGXRPRD-UHFFFAOYSA-N
XLogP3.67
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide with MolForge

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Related Compounds

7-methyl-N-(4-methylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20914020
N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306446
N-(3,5-dimethoxyphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20913967
N-[4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]phenyl]acetamide
CID 46276494
N-[4-(2-chlorophenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 172503383
7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306382
N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 166464278
N-(5-chloro-2-methylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20913963
N-[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306637
N-(2-chloro-4-methylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20913993
N-(4-chloro-2-fluorophenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20914014
N-[3-chloro-4-(2-fluoro-4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 176883710

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 167306341) is N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cc(C)c(-c2cccs2)c(C)c1.
What is the InChIKey of N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is KKXIXJVJGXRPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-11-9-15-16(23-21(26)20(25)22-15)10-18(11)30(27,28)24-14-7-12(2)19(13(3)8-14)17-5-4-6-29-17/h4-10,24H,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 441.53 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 167306341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).