N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide

C26H27N5O4S — CID 24992798

IUPACN-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C26H27N5O4S/c1-34-20-9-8-19(15-18-10-13-35-14-11-18)24(16-20)30-25-26(29-23-7-3-2-6-22(23)28-25)31-36(32,33)21-5-4-12-27-17-21/h2-9,12,16-18H,10-11,13-15H2,1H3,(H,28,30)(H,29,31)
InChIKeyHTCYZZOGSDTICF-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.55
Rot. Bonds8

About N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide

N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide (PubChem CID 24992798) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
PubChem CID24992798
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC NameN-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C26H27N5O4S/c1-34-20-9-8-19(15-18-10-13-35-14-11-18)24(16-20)30-25-26(29-23-7-3-2-6-22(23)28-25)31-36(32,33)21-5-4-12-27-17-21/h2-9,12,16-18H,10-11,13-15H2,1H3,(H,28,30)(H,29,31)
InChIKeyHTCYZZOGSDTICF-UHFFFAOYSA-N
XLogP4.55
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide (CID 24992798) is N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide is COc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1.
What is the InChIKey of N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The InChIKey is HTCYZZOGSDTICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-34-20-9-8-19(15-18-10-13-35-14-11-18)24(16-20)30-25-26(29-23-7-3-2-6-22(23)28-25)31-36(32,33)21-5-4-12-27-17-21/h2-9,12,16-18H,10-11,13-15H2,1H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide has a molecular weight of 505.60 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 24992798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).