2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide

C21H24N4O3S — CID 3727148

IUPAC2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)c(C)c1
InChIInChI=1S/C21H24N4O3S/c1-14-9-10-19(15(2)12-14)29(26,27)25-21-20(22-13-16-6-5-11-28-16)23-17-7-3-4-8-18(17)24-21/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyIWMBNOLOQBKALF-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.64
Rot. Bonds6

About 2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide

2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide (PubChem CID 3727148) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide
PubChem CID3727148
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)c(C)c1
InChIInChI=1S/C21H24N4O3S/c1-14-9-10-19(15(2)12-14)29(26,27)25-21-20(22-13-16-6-5-11-28-16)23-17-7-3-4-8-18(17)24-21/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyIWMBNOLOQBKALF-UHFFFAOYSA-N
XLogP3.64
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(4-Methylphenyl)sulfonyl](3-morpholin-4-ylquinoxalin-2-yl)amine
CID 2305758
N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
CID 1582972
4-methyl-N-{3-[(tetrahydrofuran-2-ylmethyl)amino]quinoxalin-2-yl}benzenesulfonamide
CID 3337296
3-Methyl-N-{3-[(tetrahydro-furan-2-ylmethyl)-amino]-quinoxalin-2-yl}-benzenesulfonamide
CID 3564142
1-((Tetrahydrofuran-2-yl)methyl)-3-tosyl-2,3-dihydro-1H-imidazo[4,5-b]quinoxaline
CID 4434150
1-(phenylsulfonyl)-3-(tetrahydrofuran-2-ylmethyl)-2,3-dihydro-1H-imidazo[4,5-b]quinoxaline
CID 5110043
N-{3-[(Tetrahydro-furan-2-ylmethyl)-amino]-quinoxalin-2-yl}-benzenesulfonamide
CID 3421168
N-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]benzenesulfonamide
CID 4106272
2-methyl-N-[3-(morpholin-4-yl)quinoxalin-2-yl]benzenesulfonamide
CID 660776
1-((2,4-dimethylphenyl)sulfonyl)-3-((tetrahydrofuran-2-yl)methyl)-2,3-dihydro-1H-imidazo[4,5-b]quinoxaline
CID 5122287
N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 1625693
N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-2,4-dimethylbenzenesulfonamide
CID 2017485

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide (CID 3727148) is 2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is IWMBNOLOQBKALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-9-10-19(15(2)12-14)29(26,27)25-21-20(22-13-16-6-5-11-28-16)23-17-7-3-4-8-18(17)24-21/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide?
2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 412.52 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 3727148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).