N,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide

C22H28N5O2S+ — CID 2569182

IUPACN,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2nc3ccccc3nc2N2CCC[NH+](C)CC2)cc1
InChIInChI=1S/C22H27N5O2S/c1-17-9-11-18(12-10-17)30(28,29)26(3)21-22(27-14-6-13-25(2)15-16-27)24-20-8-5-4-7-19(20)23-21/h4-5,7-12H,6,13-16H2,1-3H3/p+1
InChIKeyVBOJGGXJPWRCRY-UHFFFAOYSA-O
MW426.57 g/mol
LogP1.49
Rot. Bonds4

About N,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide

N,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide (PubChem CID 2569182) has the molecular formula C22H28N5O2S+ and a molecular weight of 426.57 g/mol. Its IUPAC name is N,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
PubChem CID2569182
Molecular FormulaC22H28N5O2S+
Molecular Weight426.57 g/mol
Exact Mass426.20
IUPAC NameN,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2nc3ccccc3nc2N2CCC[NH+](C)CC2)cc1
InChIInChI=1S/C22H27N5O2S/c1-17-9-11-18(12-10-17)30(28,29)26(3)21-22(27-14-6-13-25(2)15-16-27)24-20-8-5-4-7-19(20)23-21/h4-5,7-12H,6,13-16H2,1-3H3/p+1
InChIKeyVBOJGGXJPWRCRY-UHFFFAOYSA-O
XLogP1.49
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide (CID 2569182) is N,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3nc2N2CCC[NH+](C)CC2)cc1.
What is the InChIKey of N,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is VBOJGGXJPWRCRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N5O2S/c1-17-9-11-18(12-10-17)30(28,29)26(3)21-22(27-14-6-13-25(2)15-16-27)24-20-8-5-4-7-19(20)23-21/h4-5,7-12H,6,13-16H2,1-3H3/p+1.
What are the key properties of N,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide?
N,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 426.57 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[3-(4-methyl-1,4-diazepan-4-ium-1-yl)quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 2569182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).