2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide

C21H26N4O2S — CID 1398272

IUPAC2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2NCCC(C)C)c1
InChIInChI=1S/C21H26N4O2S/c1-14(2)11-12-22-20-21(24-18-8-6-5-7-17(18)23-20)25-28(26,27)19-13-15(3)9-10-16(19)4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyXQALNUKULLGGPI-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.51
Rot. Bonds7

About 2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide

2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide (PubChem CID 1398272) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide
PubChem CID1398272
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2NCCC(C)C)c1
InChIInChI=1S/C21H26N4O2S/c1-14(2)11-12-22-20-21(24-18-8-6-5-7-17(18)23-20)25-28(26,27)19-13-15(3)9-10-16(19)4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyXQALNUKULLGGPI-UHFFFAOYSA-N
XLogP4.51
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide
CID 1400516
N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide
CID 3389592
4-methyl-N-[3-(pentylamino)quinoxalin-2-yl]benzenesulfonamide
CID 3340734
2,5-dimethyl-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 15944002
2,4-dimethyl-N-[6-(3-methylbutylamino)pyridazin-3-yl]benzenesulfonamide
CID 113044587
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(3-methylbutyl)benzamide
CID 30686518
3-methyl-N-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 1392277
N-(2,6-dimethylphenyl)-2,5-dimethylbenzenesulfonamide
CID 8504690
N-(1H-indazol-3-yl)-2,5-dimethylbenzenesulfonamide
CID 62686396
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 110278799
N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 2921932
2,4-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 19681816

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide (CID 1398272) is 2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2NCCC(C)C)c1.
What is the InChIKey of 2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is XQALNUKULLGGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14(2)11-12-22-20-21(24-18-8-6-5-7-17(18)23-20)25-28(26,27)19-13-15(3)9-10-16(19)4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide?
2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[3-(3-methylbutylamino)quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 1398272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).