N-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride

C26H29ClN4O5S — CID 90675013

IUPACN-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride
SMILESCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)c(OC)c1.[Cl-]
InChIInChI=1S/C26H28N4O5S.ClH/c1-3-4-5-8-15-36(33,34)29-18-11-14-23(25(16-18)35-2)28-26-20-9-6-7-10-22(20)27-24-17-19(30(31)32)12-13-21(24)26;/h6-7,9-14,16-17,29H,3-5,8,15H2,1-2H3,(H,27,28);1H
InChIKeyQAWWCHBWMNJGFI-UHFFFAOYSA-N
MW545.06 g/mol
LogP2.79
Rot. Bonds11

About N-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride

N-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride (PubChem CID 90675013) has the molecular formula C26H29ClN4O5S and a molecular weight of 545.06 g/mol. Its IUPAC name is N-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride.

Molecular Properties

Compound NameN-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride
PubChem CID90675013
Molecular FormulaC26H29ClN4O5S
Molecular Weight545.06 g/mol
Exact Mass544.15
IUPAC NameN-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride
SMILESCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)c(OC)c1.[Cl-]
InChIInChI=1S/C26H28N4O5S.ClH/c1-3-4-5-8-15-36(33,34)29-18-11-14-23(25(16-18)35-2)28-26-20-9-6-7-10-22(20)27-24-17-19(30(31)32)12-13-21(24)26;/h6-7,9-14,16-17,29H,3-5,8,15H2,1-2H3,(H,27,28);1H
InChIKeyQAWWCHBWMNJGFI-UHFFFAOYSA-N
XLogP2.79
TPSA124.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide
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3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid
CID 43361824
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N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-hexoxy-4-nitrophenyl)methanesulfonamide
CID 11493409
N-(4-hydroxy-2-nitrophenyl)decane-1-sulfonamide
CID 15982143
N-(4-chloro-3-methoxyphenyl)propane-1-sulfonamide
CID 107623369

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride?
The IUPAC name of N-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride (CID 90675013) is N-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride.
What is the SMILES notation for N-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride?
The canonical SMILES for N-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride is CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)c(OC)c1.[Cl-].
What is the InChIKey of N-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride?
The InChIKey is QAWWCHBWMNJGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S.ClH/c1-3-4-5-8-15-36(33,34)29-18-11-14-23(25(16-18)35-2)28-26-20-9-6-7-10-22(20)27-24-17-19(30(31)32)12-13-21(24)26;/h6-7,9-14,16-17,29H,3-5,8,15H2,1-2H3,(H,27,28);1H.
What are the key properties of N-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride?
N-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride has a molecular weight of 545.06 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[(3-nitroacridin-10-ium-9-yl)amino]phenyl]hexane-1-sulfonamide chloride is sourced from PubChem (CID 90675013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).