N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide

C23H29N5O3S — CID 24993118

IUPACN-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1ccc(CC2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1
InChIInChI=1S/C23H29N5O3S/c1-28-12-10-16(11-13-28)14-17-8-9-18(31-2)15-21(17)26-22-23(27-32(3,29)30)25-20-7-5-4-6-19(20)24-22/h4-9,15-16H,10-14H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyFTKWTXVQRSNZSN-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.64
Rot. Bonds7

About N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide

N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide (PubChem CID 24993118) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide
PubChem CID24993118
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC NameN-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1ccc(CC2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1
InChIInChI=1S/C23H29N5O3S/c1-28-12-10-16(11-13-28)14-17-8-9-18(31-2)15-21(17)26-22-23(27-32(3,29)30)25-20-7-5-4-6-19(20)24-22/h4-9,15-16H,10-14H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyFTKWTXVQRSNZSN-UHFFFAOYSA-N
XLogP3.64
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide (CID 24993118) is N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide is COc1ccc(CC2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is FTKWTXVQRSNZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-28-12-10-16(11-13-28)14-17-8-9-18(31-2)15-21(17)26-22-23(27-32(3,29)30)25-20-7-5-4-6-19(20)24-22/h4-9,15-16H,10-14H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide?
N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 455.58 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 24993118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).