2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide

C26H27ClN4O5S — CID 11671114

IUPAC2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1ccc(COc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2Cl)cc1OCCN(C)C
InChIInChI=1S/C26H27ClN4O5S/c1-31(2)14-15-35-23-16-18(12-13-22(23)34-3)17-36-26-25(28-20-9-5-6-10-21(20)29-26)30-37(32,33)24-11-7-4-8-19(24)27/h4-13,16H,14-15,17H2,1-3H3,(H,28,30)
InChIKeyBHEOBRMLBFZCEN-UHFFFAOYSA-N
MW543.05 g/mol
LogP4.61
Rot. Bonds11

About 2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide

2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 11671114) has the molecular formula C26H27ClN4O5S and a molecular weight of 543.05 g/mol. Its IUPAC name is 2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide
PubChem CID11671114
Molecular FormulaC26H27ClN4O5S
Molecular Weight543.05 g/mol
Exact Mass542.14
IUPAC Name2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1ccc(COc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2Cl)cc1OCCN(C)C
InChIInChI=1S/C26H27ClN4O5S/c1-31(2)14-15-35-23-16-18(12-13-22(23)34-3)17-36-26-25(28-20-9-5-6-10-21(20)29-26)30-37(32,33)24-11-7-4-8-19(24)27/h4-13,16H,14-15,17H2,1-3H3,(H,28,30)
InChIKeyBHEOBRMLBFZCEN-UHFFFAOYSA-N
XLogP4.61
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.05
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide (CID 11671114) is 2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide is COc1ccc(COc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2Cl)cc1OCCN(C)C.
What is the InChIKey of 2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is BHEOBRMLBFZCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O5S/c1-31(2)14-15-35-23-16-18(12-13-22(23)34-3)17-36-26-25(28-20-9-5-6-10-21(20)29-26)30-37(32,33)24-11-7-4-8-19(24)27/h4-13,16H,14-15,17H2,1-3H3,(H,28,30).
What are the key properties of 2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide?
2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 543.05 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 11671114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).