N-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide

C22H27N5O7S2 — CID 59353039

IUPACN-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)CCCS(C)(=O)=O)cc(C(=O)NCCO)c1
InChIInChI=1S/C22H27N5O7S2/c1-34-17-13-15(22(29)23-8-9-28)12-16(14-17)24-20-21(26-19-7-4-3-6-18(19)25-20)27-36(32,33)11-5-10-35(2,30)31/h3-4,6-7,12-14,28H,5,8-11H2,1-2H3,(H,23,29)(H,24,25)(H,26,27)
InChIKeyMOVMXLKTJXPMRD-UHFFFAOYSA-N
MW537.62 g/mol
LogP1.28
Rot. Bonds12

About N-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide

N-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide (PubChem CID 59353039) has the molecular formula C22H27N5O7S2 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide
PubChem CID59353039
Molecular FormulaC22H27N5O7S2
Molecular Weight537.62 g/mol
Exact Mass537.14
IUPAC NameN-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)CCCS(C)(=O)=O)cc(C(=O)NCCO)c1
InChIInChI=1S/C22H27N5O7S2/c1-34-17-13-15(22(29)23-8-9-28)12-16(14-17)24-20-21(26-19-7-4-3-6-18(19)25-20)27-36(32,33)11-5-10-35(2,30)31/h3-4,6-7,12-14,28H,5,8-11H2,1-2H3,(H,23,29)(H,24,25)(H,26,27)
InChIKeyMOVMXLKTJXPMRD-UHFFFAOYSA-N
XLogP1.28
TPSA176.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide (CID 59353039) is N-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)CCCS(C)(=O)=O)cc(C(=O)NCCO)c1.
What is the InChIKey of N-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide?
The InChIKey is MOVMXLKTJXPMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O7S2/c1-34-17-13-15(22(29)23-8-9-28)12-16(14-17)24-20-21(26-19-7-4-3-6-18(19)25-20)27-36(32,33)11-5-10-35(2,30)31/h3-4,6-7,12-14,28H,5,8-11H2,1-2H3,(H,23,29)(H,24,25)(H,26,27).
What are the key properties of N-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide?
N-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide has a molecular weight of 537.62 g/mol, XLogP of 1.28, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-methoxy-5-[[3-(3-methylsulfonylpropylsulfonylamino)quinoxalin-2-yl]amino]benzamide is sourced from PubChem (CID 59353039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).