7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline

C15H14Cl2N5O2S- — CID 175441516

IUPAC7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline
SMILESCN(CCNS(=O)[O-])c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C15H15Cl2N5O2S/c1-21(6-5-19-25(23)24)13-8-12(22-7-4-18-9-22)10-2-3-11(16)14(17)15(10)20-13/h2-4,7-9,19H,5-6H2,1H3,(H,23,24)/p-1
InChIKeyCZNKKENVULYSIO-UHFFFAOYSA-M
MW399.28 g/mol
LogP2.55
Rot. Bonds6

About 7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline

7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline (PubChem CID 175441516) has the molecular formula C15H14Cl2N5O2S- and a molecular weight of 399.28 g/mol. Its IUPAC name is 7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline.

Molecular Properties

Compound Name7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline
PubChem CID175441516
Molecular FormulaC15H14Cl2N5O2S-
Molecular Weight399.28 g/mol
Exact Mass398.03
IUPAC Name7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline
SMILESCN(CCNS(=O)[O-])c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C15H15Cl2N5O2S/c1-21(6-5-19-25(23)24)13-8-12(22-7-4-18-9-22)10-2-3-11(16)14(17)15(10)20-13/h2-4,7-9,19H,5-6H2,1H3,(H,23,24)/p-1
InChIKeyCZNKKENVULYSIO-UHFFFAOYSA-M
XLogP2.55
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-methylamino]propyl 4-methylbenzenesulfonate
CID 167396222
2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid
CID 162750991
(3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid
CID 162750197
6-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]hexanoic acid
CID 162751052
7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid
CID 162751495
3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid
CID 162750476
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 175441445
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrole-2-carboxylic acid
CID 162751524
(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 162750830
ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate
CID 162749940
methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
CID 162750893
methyl (2R,3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
CID 162750287

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline?
The IUPAC name of 7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline (CID 175441516) is 7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline.
What is the SMILES notation for 7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline?
The canonical SMILES for 7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline is CN(CCNS(=O)[O-])c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of 7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline?
The InChIKey is CZNKKENVULYSIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15Cl2N5O2S/c1-21(6-5-19-25(23)24)13-8-12(22-7-4-18-9-22)10-2-3-11(16)14(17)15(10)20-13/h2-4,7-9,19H,5-6H2,1H3,(H,23,24)/p-1.
What are the key properties of 7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline?
7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline has a molecular weight of 399.28 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline is sourced from PubChem (CID 175441516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).