N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

C21H21N5O4S — CID 167306446

IUPACN-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cc(C)c(-c2ccnn2C)c(C)c1
InChIInChI=1S/C21H21N5O4S/c1-11-9-15-16(24-21(28)20(27)23-15)10-18(11)31(29,30)25-14-7-12(2)19(13(3)8-14)17-5-6-22-26(17)4/h5-10,25H,1-4H3,(H,23,27)(H,24,28)
InChIKeyMVNRWUKDLAYIRR-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.34
Rot. Bonds4

About N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 167306446) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID167306446
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC NameN-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cc(C)c(-c2ccnn2C)c(C)c1
InChIInChI=1S/C21H21N5O4S/c1-11-9-15-16(24-21(28)20(27)23-15)10-18(11)31(29,30)25-14-7-12(2)19(13(3)8-14)17-5-6-22-26(17)4/h5-10,25H,1-4H3,(H,23,27)(H,24,28)
InChIKeyMVNRWUKDLAYIRR-UHFFFAOYSA-N
XLogP2.34
TPSA129.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306341
7-methyl-N-(4-methylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20914020
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
7-methyl-2,3-dioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306382
N-(5-chloro-2-methylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20913963
N-[4-(2-chlorophenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 172503383
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-methyl-3H-benzimidazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 166464103
N-[3-chloro-4-(2-fluoro-4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 176883710
N-[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306637

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 167306446) is N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cc(C)c(-c2ccnn2C)c(C)c1.
What is the InChIKey of N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is MVNRWUKDLAYIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-11-9-15-16(24-21(28)20(27)23-15)10-18(11)31(29,30)25-14-7-12(2)19(13(3)8-14)17-5-6-22-26(17)4/h5-10,25H,1-4H3,(H,23,27)(H,24,28).
What are the key properties of N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 439.50 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 167306446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).