9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide

C23H25N7O4S — CID 21157256

IUPAC9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide
SMILESNC(N)=NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([NH+]([O-])O)ccc23)cc1
InChIInChI=1S/C23H25N7O4S/c24-23(25)26-12-3-13-35(33,34)29-16-8-6-15(7-9-16)27-22-18-4-1-2-5-20(18)28-21-14-17(30(31)32)10-11-19(21)22/h1-2,4-11,14,29-31H,3,12-13H2,(H,27,28)(H4,24,25,26)
InChIKeyHOCGPRASYZMFRC-UHFFFAOYSA-N
MW495.57 g/mol
LogP1.94
Rot. Bonds9

About 9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide

9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide (PubChem CID 21157256) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is 9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide.

Molecular Properties

Compound Name9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide
PubChem CID21157256
Molecular FormulaC23H25N7O4S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC Name9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide
SMILESNC(N)=NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([NH+]([O-])O)ccc23)cc1
InChIInChI=1S/C23H25N7O4S/c24-23(25)26-12-3-13-35(33,34)29-16-8-6-15(7-9-16)27-22-18-4-1-2-5-20(18)28-21-14-17(30(31)32)10-11-19(21)22/h1-2,4-11,14,29-31H,3,12-13H2,(H,27,28)(H4,24,25,26)
InChIKeyHOCGPRASYZMFRC-UHFFFAOYSA-N
XLogP1.94
TPSA183.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 51.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine
CID 3368406
N-[2-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]ethyl]-2-aminoacetamide;hydrochloride
CID 90678372
N-hydroxy-7-methoxy-9-[4-(pyrimidin-2-ylsulfamoyl)anilino]acridin-3-amine oxide
CID 21143751
9-[4-(acetylsulfamoyl)anilino]-N-hydroxy-5-methoxyacridin-3-amine oxide
CID 21143747
N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide
CID 90675353
N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride
CID 118705721
4-chloro-N-[4-[(2-chloroacridin-9-yl)amino]phenyl]benzenesulfonamide
CID 127036798
4-methyl-N-[4-[(2-methylacridin-9-yl)amino]phenyl]benzenesulfonamide
CID 127036796
2,3-dianilino-N-hydroxyquinoxalin-6-amine oxide
CID 21157381
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
4-(acridin-9-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 10550689
N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride
CID 90675330

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide?
The IUPAC name of 9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide (CID 21157256) is 9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide.
What is the SMILES notation for 9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide?
The canonical SMILES for 9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide is NC(N)=NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([NH+]([O-])O)ccc23)cc1.
What is the InChIKey of 9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide?
The InChIKey is HOCGPRASYZMFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S/c24-23(25)26-12-3-13-35(33,34)29-16-8-6-15(7-9-16)27-22-18-4-1-2-5-20(18)28-21-14-17(30(31)32)10-11-19(21)22/h1-2,4-11,14,29-31H,3,12-13H2,(H,27,28)(H4,24,25,26).
What are the key properties of 9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide?
9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide has a molecular weight of 495.57 g/mol, XLogP of 1.94, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide is sourced from PubChem (CID 21157256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).