N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide

C21H19N3O3S — CID 2179

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IUPACN-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
InChIKeyXCPGHVQEEXUHNC-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.51
Rot. Bonds5

About N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide

N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide (PubChem CID 2179) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide
PubChem CID2179
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
InChIKeyXCPGHVQEEXUHNC-UHFFFAOYSA-N
XLogP4.51
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Amsacrine Hydrochloride
CID 148673
Asulacrine
CID 107924
Acridine, 9-(p-anisidino)-
CID 43640
Ritolukast
CID 60539
N-(3-(1-(2-(2-Methylquinolin-5-yloxy)ethyl)piperidin-4-ylmethyl)phenyl)methanesulfonamide
CID 24865725
1,4-Benzenediamine, N1-9-acridinyl-2-methoxy-
CID 334401
Methanesulfonanilide, 4'-((4-carbamoyl-9-acridinyl)amino)-3'-methoxy-
CID 44416
Methanesulfonanilide, 3'-methoxy-4'-((4-methyl-9-acridinyl)amino)-
CID 148550
Methanesulfonanilide, 3'-methoxy-4'-((3-methyl-9-acridinyl)amino)-
CID 148642
Methanesulfonanilide, 4'-((3-bromo-9-acridinyl)amino)-3'-methoxy-
CID 148798
Methanesulfonanilide, 4'-((3-chloro-9-acridinyl)amino)-3'-methoxy-
CID 148848
Propanesulfonamide, N-(4-(acridin-9-ylamino)-3-methoxyphenyl)-, methanesulfonate
CID 148870

Frequently Asked Questions

What is the IUPAC name of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide (CID 2179) is N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide is COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12.
What is the InChIKey of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide?
The InChIKey is XCPGHVQEEXUHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23).
What are the key properties of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide?
N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 2179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).