3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine

C21H25N5O2S — CID 108774975

IUPAC3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine
SMILESCc1nc2ccccc2nc1NCc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H25N5O2S/c1-16-21(24-20-6-4-3-5-19(20)23-16)22-15-17-7-9-18(10-8-17)29(27,28)26-13-11-25(2)12-14-26/h3-10H,11-15H2,1-2H3,(H,22,24)
InChIKeyDSQISIHHAFYRLA-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.49
Rot. Bonds5

About 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine

3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine (PubChem CID 108774975) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine.

Molecular Properties

Compound Name3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine
PubChem CID108774975
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine
SMILESCc1nc2ccccc2nc1NCc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H25N5O2S/c1-16-21(24-20-6-4-3-5-19(20)23-16)22-15-17-7-9-18(10-8-17)29(27,28)26-13-11-25(2)12-14-26/h3-10H,11-15H2,1-2H3,(H,22,24)
InChIKeyDSQISIHHAFYRLA-UHFFFAOYSA-N
XLogP2.49
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine?
The IUPAC name of 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine (CID 108774975) is 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine.
What is the SMILES notation for 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine?
The canonical SMILES for 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine is Cc1nc2ccccc2nc1NCc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine?
The InChIKey is DSQISIHHAFYRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-16-21(24-20-6-4-3-5-19(20)23-16)22-15-17-7-9-18(10-8-17)29(27,28)26-13-11-25(2)12-14-26/h3-10H,11-15H2,1-2H3,(H,22,24).
What are the key properties of 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine?
3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine has a molecular weight of 411.53 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine is sourced from PubChem (CID 108774975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).