[4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate

C21H18FNO5S — CID 2209548

IUPAC[4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(F)cc2C)c2ccccc12
InChIInChI=1S/C21H18FNO5S/c1-13-12-16(22)8-11-21(13)29(26,27)23(14(2)24)19-9-10-20(28-15(3)25)18-7-5-4-6-17(18)19/h4-12H,1-3H3
InChIKeyQNYNNUMJZXUIFQ-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.95
Rot. Bonds4

About [4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate

[4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate (PubChem CID 2209548) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is [4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate
PubChem CID2209548
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name[4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(F)cc2C)c2ccccc12
InChIInChI=1S/C21H18FNO5S/c1-13-12-16(22)8-11-21(13)29(26,27)23(14(2)24)19-9-10-20(28-15(3)25)18-7-5-4-6-17(18)19/h4-12H,1-3H3
InChIKeyQNYNNUMJZXUIFQ-UHFFFAOYSA-N
XLogP3.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide
CID 134693749
N-(4-{[4-(2-naphthyloxy)anilino]sulfonyl}phenyl)acetamide
CID 1217803
Acetic acid 4-[acetyl-(naphthalene-2-sulfonyl)-amino]-phenyl ester
CID 1098523
Acetic acid [4-[acetyl-(4-chlorophenyl)sulfonylamino]-1-naphthalenyl] ester
CID 2835151
4-{Acetyl[(4-methoxy-3-nitrophenyl)sulfonyl]amino}-1-naphthyl acetate
CID 2945648
4-{Acetyl[(2,4-dimethylphenyl)sulfonyl]amino}-1-naphthyl acetate
CID 992521
Acetic acid 4-(acetyl-benzenesulfonyl-amino)-naphthalen-1-yl ester
CID 1098513
Acetic acid 4-(acetyl-benzenesulfonyl-amino)-2-bromo-naphthalen-1-yl ester
CID 1098514
4-{Acetyl[(4-methylphenyl)sulfonyl]amino}-1-naphthyl acetate
CID 1183802
4-[Acetyl(2-thienylsulfonyl)amino]-1-naphthyl acetate
CID 1309520
4-[Acetyl(phenylsulfonyl)amino]-2-chloro-1-naphthyl acetate
CID 1381611
N-[4-[(3-fluoro-4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]acetamide
CID 137661511

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate?
The IUPAC name of [4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate (CID 2209548) is [4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate?
The canonical SMILES for [4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate is CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(F)cc2C)c2ccccc12.
What is the InChIKey of [4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate?
The InChIKey is QNYNNUMJZXUIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO5S/c1-13-12-16(22)8-11-21(13)29(26,27)23(14(2)24)19-9-10-20(28-15(3)25)18-7-5-4-6-17(18)19/h4-12H,1-3H3.
What are the key properties of [4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate?
[4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate has a molecular weight of 415.44 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-(4-fluoro-2-methylphenyl)sulfonylamino]naphthalen-1-yl] acetate is sourced from PubChem (CID 2209548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).