1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine

C23H25FN2O3S — CID 174290248

IUPAC1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine
SMILESCC(=O)c1c(F)ccc(N)c1S(C)(=O)=O.c1ccc(CNCc2ccccc2)cc1
InChIInChI=1S/C14H15N.C9H10FNO3S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-5(12)8-6(10)3-4-7(11)9(8)15(2,13)14/h1-10,15H,11-12H2;3-4H,11H2,1-2H3
InChIKeyPECAOQBPBUJAOS-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.99
Rot. Bonds6

About 1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine

1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine (PubChem CID 174290248) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine.

Molecular Properties

Compound Name1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine
PubChem CID174290248
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine
SMILESCC(=O)c1c(F)ccc(N)c1S(C)(=O)=O.c1ccc(CNCc2ccccc2)cc1
InChIInChI=1S/C14H15N.C9H10FNO3S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-5(12)8-6(10)3-4-7(11)9(8)15(2,13)14/h1-10,15H,11-12H2;3-4H,11H2,1-2H3
InChIKeyPECAOQBPBUJAOS-UHFFFAOYSA-N
XLogP3.99
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine 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

1-(3-amino-6-fluoro-2-hydroxyphenyl)ethanone
CID 131372695
1-[2-(benzylamino)-6-fluorophenyl]ethanone
CID 52521850
1-(3-amino-2-chloro-6-fluorophenyl)ethanone
CID 83410231
N-benzyl-1-phenylmethanamine;2,3-dihydroxybutanedioic acid
CID 175540511
2-[(benzylamino)methyl]-4-chloroaniline
CID 154201648
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
1-(6-amino-3-fluoro-2-hydroxyphenyl)ethanone
CID 171017806
N-benzyl-1-phenylmethanamine;2,3-dimethylaniline
CID 70576853
3-amino-N-benzyl-4-fluorobenzenesulfonamide
CID 29272366
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone
CID 174665163
ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53214097

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine?
The IUPAC name of 1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine (CID 174290248) is 1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine.
What is the SMILES notation for 1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine?
The canonical SMILES for 1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine is CC(=O)c1c(F)ccc(N)c1S(C)(=O)=O.c1ccc(CNCc2ccccc2)cc1.
What is the InChIKey of 1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine?
The InChIKey is PECAOQBPBUJAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N.C9H10FNO3S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-5(12)8-6(10)3-4-7(11)9(8)15(2,13)14/h1-10,15H,11-12H2;3-4H,11H2,1-2H3.
What are the key properties of 1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine?
1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine has a molecular weight of 428.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-6-fluoro-2-methylsulfonylphenyl)ethanone;N-benzyl-1-phenylmethanamine is sourced from PubChem (CID 174290248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).