5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate

C27H27ClN5O3S- — CID 169251784

IUPAC5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate
SMILESCCc1cc(N(C)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(C#N)c1OCCCl.CS(=O)[O-]
InChIInChI=1S/C26H24ClN5O.CH4O2S/c1-3-17-12-22(13-20(15-28)26(17)33-11-10-27)32(2)21-7-4-18(5-8-21)19-6-9-23-24(14-19)30-16-25(29)31-23;1-4(2)3/h4-9,12-14,16H,3,10-11H2,1-2H3,(H2,29,31);1H3,(H,2,3)/p-1
InChIKeyWPTDABHMKLNCDT-UHFFFAOYSA-M
MW537.07 g/mol
LogP5.19
Rot. Bonds7

About 5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate

5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate (PubChem CID 169251784) has the molecular formula C27H27ClN5O3S- and a molecular weight of 537.07 g/mol. Its IUPAC name is 5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate.

Molecular Properties

Compound Name5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate
PubChem CID169251784
Molecular FormulaC27H27ClN5O3S-
Molecular Weight537.07 g/mol
Exact Mass536.15
IUPAC Name5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate
SMILESCCc1cc(N(C)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(C#N)c1OCCCl.CS(=O)[O-]
InChIInChI=1S/C26H24ClN5O.CH4O2S/c1-3-17-12-22(13-20(15-28)26(17)33-11-10-27)32(2)21-7-4-18(5-8-21)19-6-9-23-24(14-19)30-16-25(29)31-23;1-4(2)3/h4-9,12-14,16H,3,10-11H2,1-2H3,(H2,29,31);1H3,(H,2,3)/p-1
InChIKeyWPTDABHMKLNCDT-UHFFFAOYSA-M
XLogP5.19
TPSA128.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.07
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate?
The IUPAC name of 5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate (CID 169251784) is 5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate.
What is the SMILES notation for 5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate?
The canonical SMILES for 5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate is CCc1cc(N(C)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(C#N)c1OCCCl.CS(=O)[O-].
What is the InChIKey of 5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate?
The InChIKey is WPTDABHMKLNCDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24ClN5O.CH4O2S/c1-3-17-12-22(13-20(15-28)26(17)33-11-10-27)32(2)21-7-4-18(5-8-21)19-6-9-23-24(14-19)30-16-25(29)31-23;1-4(2)3/h4-9,12-14,16H,3,10-11H2,1-2H3,(H2,29,31);1H3,(H,2,3)/p-1.
What are the key properties of 5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate?
5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate has a molecular weight of 537.07 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoquinoxalin-6-yl)-N-methylanilino]-2-(2-chloroethoxy)-3-ethylbenzonitrile;methanesulfinate is sourced from PubChem (CID 169251784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).