N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide

C21H18N4O5S — CID 5488121

IUPACN-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C21H18N4O5S/c1-30-19-12-13(24-31(2,28)29)10-11-17(19)23-20-14-6-3-4-8-16(14)22-21-15(20)7-5-9-18(21)25(26)27/h3-12,24H,1-2H3,(H,22,23)
InChIKeyHQCQBWGAGNRHBM-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.42
Rot. Bonds6

About N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide

N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide (PubChem CID 5488121) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide
PubChem CID5488121
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC NameN-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C21H18N4O5S/c1-30-19-12-13(24-31(2,28)29)10-11-17(19)23-20-14-6-3-4-8-16(14)22-21-15(20)7-5-9-18(21)25(26)27/h3-12,24H,1-2H3,(H,22,23)
InChIKeyHQCQBWGAGNRHBM-UHFFFAOYSA-N
XLogP4.42
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', '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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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide (CID 5488121) is N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide is COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12.
What is the InChIKey of N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide?
The InChIKey is HQCQBWGAGNRHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-30-19-12-13(24-31(2,28)29)10-11-17(19)23-20-14-6-3-4-8-16(14)22-21-15(20)7-5-9-18(21)25(26)27/h3-12,24H,1-2H3,(H,22,23).
What are the key properties of N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide?
N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide has a molecular weight of 438.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide is sourced from PubChem (CID 5488121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).