N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide

C25H25N3O4S — CID 18962410

IUPACN-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(COCCS(C)(=O)=O)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C25H25N3O4S/c1-17(29)26-19-13-18(16-32-11-12-33(2,30)31)14-20(15-19)27-25-21-7-3-5-9-23(21)28-24-10-6-4-8-22(24)25/h3-10,13-15H,11-12,16H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyOKBLBYGHASBIAT-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.65
Rot. Bonds8

About N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide

N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide (PubChem CID 18962410) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide
PubChem CID18962410
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(COCCS(C)(=O)=O)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C25H25N3O4S/c1-17(29)26-19-13-18(16-32-11-12-33(2,30)31)14-20(15-19)27-25-21-7-3-5-9-23(21)28-24-10-6-4-8-22(24)25/h3-10,13-15H,11-12,16H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyOKBLBYGHASBIAT-UHFFFAOYSA-N
XLogP4.65
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.65
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(acridin-9-ylamino)-5-hydroxyphenyl]acetamide
CID 18962360
methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate
CID 18962334
2-[3-(acridin-9-ylamino)-5-(2-carboxyethoxymethyl)anilino]propanoic acid
CID 57083632
[3,5-bis(acridin-9-ylamino)phenyl]methanol
CID 10368395
[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate
CID 10248698
4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid
CID 10414142
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-aminopropanamide
CID 11315175
[2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid
CID 22994845
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide
CID 18962402
[3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate
CID 57236716
2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid
CID 18962341
2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]acetic acid
CID 18962347

Frequently Asked Questions

What is the IUPAC name of N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide?
The IUPAC name of N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide (CID 18962410) is N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide?
The canonical SMILES for N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide is CC(=O)Nc1cc(COCCS(C)(=O)=O)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide?
The InChIKey is OKBLBYGHASBIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-17(29)26-19-13-18(16-32-11-12-33(2,30)31)14-20(15-19)27-25-21-7-3-5-9-23(21)28-24-10-6-4-8-22(24)25/h3-10,13-15H,11-12,16H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide?
N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide has a molecular weight of 463.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide is sourced from PubChem (CID 18962410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).