N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline

C15H15FN2O5S — CID 133393380

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCOc1ccc(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])cc1F
InChIInChI=1S/C15H15FN2O5S/c1-23-13-7-6-10(8-11(13)16)9-17-12-4-3-5-14(24(2,21)22)15(12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyJEUOLLOQRANZDE-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.76
Rot. Bonds6

About N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline

N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393380) has the molecular formula C15H15FN2O5S and a molecular weight of 354.36 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133393380
Molecular FormulaC15H15FN2O5S
Molecular Weight354.36 g/mol
Exact Mass354.07
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCOc1ccc(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])cc1F
InChIInChI=1S/C15H15FN2O5S/c1-23-13-7-6-10(8-11(13)16)9-17-12-4-3-5-14(24(2,21)22)15(12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyJEUOLLOQRANZDE-UHFFFAOYSA-N
XLogP2.76
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline 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-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 60579307
N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
CID 102605108
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
CID 81305794
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline
CID 75518942
N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline
CID 133393633
N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393864
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 142292020
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110780059
2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide
CID 133393300
N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline
CID 122135328

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline (CID 133393380) is N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline is COc1ccc(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is JEUOLLOQRANZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O5S/c1-23-13-7-6-10(8-11(13)16)9-17-12-4-3-5-14(24(2,21)22)15(12)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline?
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 354.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).