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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Related Compounds

US10221163, Example 371
CID 124158515
US10227331, Example 73
CID 135149540
US10227331, Example 138
CID 135149581
US10227331, Example 122
CID 135149795
US10221163, Example 2
CID 135311171
US10221163, Example 319
CID 137537600
US10221163, Example 430
CID 137537716
US10221163, Example 286
CID 139269228
US10221163, Example 324
CID 139269248
US10221163, Example 355
CID 139269267
US10221163, Example 376
CID 139269274
US10227331, Example 35
CID 145713664

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).