3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide

C15H28N8O4S2 — CID 137437386

IUPAC3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide
SMILESNCCCNSc1ccc(N2CCOC(CO)C2)c(/C(N)=N/NN)c1S(N)(=O)=O
InChIInChI=1S/C15H28N8O4S2/c16-4-1-5-20-28-12-3-2-11(23-6-7-27-10(8-23)9-24)13(15(17)21-22-18)14(12)29(19,25)26/h2-3,10,20,22,24H,1,4-9,16,18H2,(H2,17,21)(H2,19,25,26)
InChIKeyWVEWJBNNEZTKFH-UHFFFAOYSA-N
MW448.58 g/mol
LogP-2.44
Rot. Bonds10

About 3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide

3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide (PubChem CID 137437386) has the molecular formula C15H28N8O4S2 and a molecular weight of 448.58 g/mol. Its IUPAC name is 3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound Name3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide
PubChem CID137437386
Molecular FormulaC15H28N8O4S2
Molecular Weight448.58 g/mol
Exact Mass448.17
IUPAC Name3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide
SMILESNCCCNSc1ccc(N2CCOC(CO)C2)c(/C(N)=N/NN)c1S(N)(=O)=O
InChIInChI=1S/C15H28N8O4S2/c16-4-1-5-20-28-12-3-2-11(23-6-7-27-10(8-23)9-24)13(15(17)21-22-18)14(12)29(19,25)26/h2-3,10,20,22,24H,1,4-9,16,18H2,(H2,17,21)(H2,19,25,26)
InChIKeyWVEWJBNNEZTKFH-UHFFFAOYSA-N
XLogP-2.44
TPSA207.34 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500448.58
LogP ≤ 5-2.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide?
The IUPAC name of 3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide (CID 137437386) is 3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for 3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide?
The canonical SMILES for 3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide is NCCCNSc1ccc(N2CCOC(CO)C2)c(/C(N)=N/NN)c1S(N)(=O)=O.
What is the InChIKey of 3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide?
The InChIKey is WVEWJBNNEZTKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N8O4S2/c16-4-1-5-20-28-12-3-2-11(23-6-7-27-10(8-23)9-24)13(15(17)21-22-18)14(12)29(19,25)26/h2-3,10,20,22,24H,1,4-9,16,18H2,(H2,17,21)(H2,19,25,26).
What are the key properties of 3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide?
3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide has a molecular weight of 448.58 g/mol, XLogP of -2.44, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylamino)sulfanyl-N'-hydrazinyl-6-[2-(hydroxymethyl)morpholin-4-yl]-2-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 137437386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).