3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide

C18H22N8O4S2 — CID 145214469

IUPAC3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
SMILESNCCS(=O)(=O)c1ccc(-c2cccc3ccc(N)nc23)c(/C(N)=N/NN)c1S(N)(=O)=O
InChIInChI=1S/C18H22N8O4S2/c19-8-9-31(27,28)13-6-5-11(15(18(21)25-26-22)17(13)32(23,29)30)12-3-1-2-10-4-7-14(20)24-16(10)12/h1-7,26H,8-9,19,22H2,(H2,20,24)(H2,21,25)(H2,23,29,30)
InChIKeyGPELRBIPTZEAIB-UHFFFAOYSA-N
MW478.56 g/mol
LogP-1.05
Rot. Bonds7

About 3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide

3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide (PubChem CID 145214469) has the molecular formula C18H22N8O4S2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound Name3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
PubChem CID145214469
Molecular FormulaC18H22N8O4S2
Molecular Weight478.56 g/mol
Exact Mass478.12
IUPAC Name3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
SMILESNCCS(=O)(=O)c1ccc(-c2cccc3ccc(N)nc23)c(/C(N)=N/NN)c1S(N)(=O)=O
InChIInChI=1S/C18H22N8O4S2/c19-8-9-31(27,28)13-6-5-11(15(18(21)25-26-22)17(13)32(23,29)30)12-3-1-2-10-4-7-14(20)24-16(10)12/h1-7,26H,8-9,19,22H2,(H2,20,24)(H2,21,25)(H2,23,29,30)
InChIKeyGPELRBIPTZEAIB-UHFFFAOYSA-N
XLogP-1.05
TPSA235.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 5-1.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The IUPAC name of 3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide (CID 145214469) is 3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for 3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The canonical SMILES for 3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide is NCCS(=O)(=O)c1ccc(-c2cccc3ccc(N)nc23)c(/C(N)=N/NN)c1S(N)(=O)=O.
What is the InChIKey of 3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The InChIKey is GPELRBIPTZEAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O4S2/c19-8-9-31(27,28)13-6-5-11(15(18(21)25-26-22)17(13)32(23,29)30)12-3-1-2-10-4-7-14(20)24-16(10)12/h1-7,26H,8-9,19,22H2,(H2,20,24)(H2,21,25)(H2,23,29,30).
What are the key properties of 3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide has a molecular weight of 478.56 g/mol, XLogP of -1.05, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfonyl)-6-(2-aminoquinolin-8-yl)-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 145214469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).